3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester

HCID 656969

Notes Reactions

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Basic information

CAS: 346440-86-6
Standard SMILES: CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
InChIKey: MSYGAHOHLUJIKV-UHFFFAOYSA-N
Molecular formula: C14H15N3O4
Average molar mass: 289.29 g/mol
Monoisotopic mass: 289.10625596

Overview

Compounds that specifically inhibit PHOSPHODIESTERASE 4.

Names & identifiers

Preferred name: 3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
IUPAC: ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
English name: 3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
Molecular formula: C14H15N3O4
Molecular weight: 289.29

Names & synonyms

346440-86-64 Inhibitor, PhosphodiesteraseCHEBI:68844DTXCID10300745DTXSID70349675Inhibitor, PDE-4Inhibitor, PDE4Inhibitor, Phosphodiesterase 4Inhibitors, PDE-4Inhibitors, PDE4Inhibitors, Phosphodiesterase 4PDE 4 Inhibitor

Show more names

Ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylate3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-1-(3-nitrophenyl)-, ethyl ester

PDE 4 InhibitorsPDE-4 InhibitorPDE-4 InhibitorsPhosphodiesterase 4 InhibitorPhosphodiesterase 4 Inhibitorsphosphodiesterase IV inhibitorphosphodiesterase IV inhibitorsPhosphodiesterase Type 4 Inhibitor

Database identifiers

CAS: 346440-86-6
PubChem CID: 656969
DTXSID: DTXSID70349675
ChEMBL: CHEMBL1230564
UNII: JT7Z77NV2G
Nikkaji: J2.142.344K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 89.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 398

Experimental & physicochemical properties

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Physicochemical properties

storage temp.: -20 °C · Store at -20°C
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:10): 0.1 mg/ml; Ethanol: 5 mg/ml
form: Solid
Sensitive: Light Sensitive