1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
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Identification
- Generic Name
- 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
- DrugBank Accession Number
- DB04469
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 274.315
Monoisotopic: 274.131742452 - Chemical Formula
- C15H18N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3',5'-cyclic-AMP phosphodiesterase 4D Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Methoxyanilines / Pyrazole carboxylic acids and derivatives / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Vinylogous amides / Heteroaromatic compounds / Carboxylic acid esters / Monocarboxylic acids and derivatives show 5 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid ester / Ether / Heteroaromatic compound / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZDSXCFSUGVAQSB-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
- IUPAC Name
- ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
- SMILES
- CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(OC)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1y2d
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.231 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.59 Chemaxon logS -3.1 ALOGPS pKa (Strongest Basic) 1.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 53.35 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 77.4 m3·mol-1 Chemaxon Polarizability 30.23 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9794 Caco-2 permeable + 0.6401 P-glycoprotein substrate Non-substrate 0.8597 P-glycoprotein inhibitor I Non-inhibitor 0.6961 P-glycoprotein inhibitor II Non-inhibitor 0.6885 Renal organic cation transporter Non-inhibitor 0.8407 CYP450 2C9 substrate Non-substrate 0.7803 CYP450 2D6 substrate Non-substrate 0.8271 CYP450 3A4 substrate Substrate 0.5445 CYP450 1A2 substrate Inhibitor 0.8298 CYP450 2C9 inhibitor Non-inhibitor 0.6915 CYP450 2D6 inhibitor Non-inhibitor 0.8489 CYP450 2C19 inhibitor Inhibitor 0.8074 CYP450 3A4 inhibitor Non-inhibitor 0.9312 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7875 Ames test Non AMES toxic 0.6117 Carcinogenicity Non-carcinogens 0.8235 Biodegradation Not ready biodegradable 0.9272 Rat acute toxicity 2.3905 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9652 hERG inhibition (predictor II) Non-inhibitor 0.9067
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-6490000000-d2d8ca915f9e38166388 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-aac23987a55106a9066f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-ae078acb4cbac22d2f22 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-0190000000-5777488ac5e2e29369f6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0092-0390000000-012b3f2f67fbbded1834 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-0950000000-8a612ad7798f61dd86e3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-6790000000-19e797fda403521caec2 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.6393501 predictedDarkChem Lite v0.1.0 [M-H]- 169.22255 predictedDeepCCS 1.0 (2019) [M+H]+ 179.6728501 predictedDarkChem Lite v0.1.0 [M+H]+ 171.58054 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.3207501 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.67369 predictedDeepCCS 1.0 (2019)
Targets
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1. Details3',5'-cyclic-AMP phosphodiesterase 4D
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4D
- Uniprot ID
- Q08499
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4D
- Molecular Weight
- 91114.1 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52