3,5-Dimethyl-1-(3-Nitrophenyl)-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 2.5 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.06e-01 g/l ALOGPS
logP 2.69 ChemAxon
IUPAC Name ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate ChemAxon
Traditional IUPAC Name ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate ChemAxon
Molecular Weight 289.2866 ChemAxon
Monoisotopic Weight 289.106255983 ChemAxon
SMILES CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O ChemAxon
Molecular Formula C14H15N3O4 ChemAxon
InChI InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3 ChemAxon
InChIKey InChIKey=MSYGAHOHLUJIKV-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 89.94 ChemAxon
Refractivity 78.26 ChemAxon
Polarizability 29.69 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 1.99 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
  • cAMP-specific 3′,5′-cyclic phosphodiesterase 4D : in Human