1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

Status : experimental

Chemical Classification

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.

Phenylpyrazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Pyrazoles

Calculated Property

kind Value Source
logP 3.53 ALOGPS
logS -3.8 ALOGPS
Water Solubility 4.54e-02 g/l ALOGPS
logP 3.35 ChemAxon
IUPAC Name ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate ChemAxon
Traditional IUPAC Name ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate ChemAxon
Molecular Weight 278.734 ChemAxon
Monoisotopic Weight 278.082205441 ChemAxon
SMILES CCOC(=O)C1=C(C)N(N=C1C)C1=C(Cl)C=CC=C1 ChemAxon
Molecular Formula C14H15ClN2O2 ChemAxon
InChI InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3 ChemAxon
InChIKey InChIKey=XQCKNCFQOJFQFK-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 44.12 ChemAxon
Refractivity 75.74 ChemAxon
Polarizability 29.22 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 1.97 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • cAMP-specific 3′,5′-cyclic phosphodiesterase 4B : in Human