2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide

C17H13FN4O2S — CID 67646066

IUPAC2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESN#CCn1cc(-c2ccc(F)cc2)c(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C17H13FN4O2S/c18-13-7-5-12(6-8-13)15-11-22(10-9-19)21-17(15)14-3-1-2-4-16(14)25(20,23)24/h1-8,11H,10H2,(H2,20,23,24)
InChIKeyQLDFGIKIMGGLNE-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.53
Rot. Bonds4

About 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide

2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646066) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646066
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESN#CCn1cc(-c2ccc(F)cc2)c(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C17H13FN4O2S/c18-13-7-5-12(6-8-13)15-11-22(10-9-19)21-17(15)14-3-1-2-4-16(14)25(20,23)24/h1-8,11H,10H2,(H2,20,23,24)
InChIKeyQLDFGIKIMGGLNE-UHFFFAOYSA-N
XLogP2.53
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide 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-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide (CID 67646066) is 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide is N#CCn1cc(-c2ccc(F)cc2)c(-c2ccccc2S(N)(=O)=O)n1.
What is the InChIKey of 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QLDFGIKIMGGLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-13-7-5-12(6-8-13)15-11-22(10-9-19)21-17(15)14-3-1-2-4-16(14)25(20,23)24/h1-8,11H,10H2,(H2,20,23,24).
What are the key properties of 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 356.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).