2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile

C21H12ClFN4OS — CID 78869439

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccn(-c2ccccc2F)n1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H12ClFN4OS/c22-14-7-5-13(6-8-14)18-12-29-21(25-18)15(11-24)20(28)17-9-10-27(26-17)19-4-2-1-3-16(19)23/h1-10,12,15H
InChIKeyVCNMMDBOYRLPSD-UHFFFAOYSA-N
MW422.87 g/mol
LogP5.28
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile (PubChem CID 78869439) has the molecular formula C21H12ClFN4OS and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile
PubChem CID78869439
Molecular FormulaC21H12ClFN4OS
Molecular Weight422.87 g/mol
Exact Mass422.04
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccn(-c2ccccc2F)n1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H12ClFN4OS/c22-14-7-5-13(6-8-14)18-12-29-21(25-18)15(11-24)20(28)17-9-10-27(26-17)19-4-2-1-3-16(19)23/h1-10,12,15H
InChIKeyVCNMMDBOYRLPSD-UHFFFAOYSA-N
XLogP5.28
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile (CID 78869439) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile is N#CC(C(=O)c1ccn(-c2ccccc2F)n1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile?
The InChIKey is VCNMMDBOYRLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4OS/c22-14-7-5-13(6-8-14)18-12-29-21(25-18)15(11-24)20(28)17-9-10-27(26-17)19-4-2-1-3-16(19)23/h1-10,12,15H.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile has a molecular weight of 422.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 78869439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).