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

C17H13FN4O2S — CID 67646064

IUPACN-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESN#CCn1cc(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H13FN4O2S/c18-14-8-6-13(7-9-14)16-12-22(11-10-19)20-17(16)21-25(23,24)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,20,21)
InChIKeyLGJOJCZGQMVEBK-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.01
Rot. Bonds5

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

N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646064) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646064
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC NameN-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESN#CCn1cc(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H13FN4O2S/c18-14-8-6-13(7-9-14)16-12-22(11-10-19)20-17(16)21-25(23,24)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,20,21)
InChIKeyLGJOJCZGQMVEBK-UHFFFAOYSA-N
XLogP3.01
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide (CID 67646064) is N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide is N#CCn1cc(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is LGJOJCZGQMVEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-14-8-6-13(7-9-14)16-12-22(11-10-19)20-17(16)21-25(23,24)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,20,21).
What are the key properties of N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 356.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).