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Identification
- Generic Name
- 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
- DrugBank Accession Number
- DB07051
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER (DB07051)
- Weight
- Average: 245.297
Monoisotopic: 245.129002798 - Chemical Formula
- C14H17N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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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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
- Pyrazole carboxylic acids and derivatives / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 3 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic cation show 9 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
- BUIZDUYEIRRDAV-UHFFFAOYSA-O
- InChI
- InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1
- IUPAC Name
- 4-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium
- SMILES
- CCOC(=O)C1=C(C)N([NH+]=C1C)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1y2c
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 0.0355 mg/mL ALOGPS logP 0.4 ALOGPS logP 2.75 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 1.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 45.37 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.15 m3·mol-1 Chemaxon Polarizability 27.55 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 + 0.9869 Blood Brain Barrier + 0.9822 Caco-2 permeable + 0.5896 P-glycoprotein substrate Non-substrate 0.8965 P-glycoprotein inhibitor I Non-inhibitor 0.8481 P-glycoprotein inhibitor II Non-inhibitor 0.6832 Renal organic cation transporter Non-inhibitor 0.8969 CYP450 2C9 substrate Non-substrate 0.7863 CYP450 2D6 substrate Non-substrate 0.8527 CYP450 3A4 substrate Non-substrate 0.5534 CYP450 1A2 substrate Inhibitor 0.7786 CYP450 2C9 inhibitor Inhibitor 0.5978 CYP450 2D6 inhibitor Non-inhibitor 0.8205 CYP450 2C19 inhibitor Inhibitor 0.8637 CYP450 3A4 inhibitor Non-inhibitor 0.8645 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8272 Ames test Non AMES toxic 0.6589 Carcinogenicity Non-carcinogens 0.6495 Biodegradation Not ready biodegradable 0.929 Rat acute toxicity 2.6020 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9592 hERG inhibition (predictor II) Non-inhibitor 0.8743
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9840000000-90f72b7f11e299786b2d 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]- 159.39212 predictedDeepCCS 1.0 (2019) [M+H]+ 161.75012 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.84326 predictedDeepCCS 1.0 (2019)
Targets
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- 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 September 15, 2010 21:18 / Updated at June 12, 2020 16:52