N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE

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 4.46 ALOGPS
logS -5.2 ALOGPS
Water Solubility 2.60e-03 g/l ALOGPS
logP 4.36 ChemAxon
IUPAC Name N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide ChemAxon
Traditional IUPAC Name N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide ChemAxon
Molecular Weight 376.839 ChemAxon
Monoisotopic Weight 376.109088893 ChemAxon
SMILES ClC1=CC(=CC=C1)C1=CNN=C1C1=CNC(=C1)C(=O)NCC1=CC=CC=C1 ChemAxon
Molecular Formula C21H17ClN4O ChemAxon
InChI InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26) ChemAxon
InChIKey InChIKey=PDJZASCRQRBYQS-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 73.57 ChemAxon
Refractivity 107.67 ChemAxon
Polarizability 39.59 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.61 ChemAxon
pKa (strongest basic) 1.63 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Mitogen-activated protein kinase 1 : in Human
  • Mitogen-activated protein kinase 10 : in Human