(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-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 4.66 ALOGPS
logS -5.3 ALOGPS
Water Solubility 2.08e-03 g/l ALOGPS
logP 4.48 ChemAxon
IUPAC Name N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide ChemAxon
Traditional IUPAC Name N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide ChemAxon
Molecular Weight 459.3 ChemAxon
Monoisotopic Weight 458.071259427 ChemAxon
SMILES [H][C@](CO)(NC(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC(Cl)=C1)C1=CC(Cl)=C(F)C=C1 ChemAxon
Molecular Formula C22H17Cl2FN4O2 ChemAxon
InChI InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1 ChemAxon
InChIKey InChIKey=YMUYGRBBEDYUOP-HXUWFJFHSA-N ChemAxon
Polar Surface Area (PSA) 93.8 ChemAxon
Refractivity 118.66 ChemAxon
Polarizability 43.8 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 11.54 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 1 ChemAxon

Target within organism

  • Mitogen-activated protein kinase 1 : in Human