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

C17H13FN4O2S — CID 19355359

IUPAC4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESN#CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H13FN4O2S/c18-14-5-1-12(2-6-14)16-11-22(10-9-19)21-17(16)13-3-7-15(8-4-13)25(20,23)24/h1-8,11H,10H2,(H2,20,23,24)
InChIKeyYZYYUDIJFOGFKT-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.53
Rot. Bonds4

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

4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355359) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355359
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESN#CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H13FN4O2S/c18-14-5-1-12(2-6-14)16-11-22(10-9-19)21-17(16)13-3-7-15(8-4-13)25(20,23)24/h1-8,11H,10H2,(H2,20,23,24)
InChIKeyYZYYUDIJFOGFKT-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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide (CID 19355359) is 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide is N#CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is YZYYUDIJFOGFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-14-5-1-12(2-6-14)16-11-22(10-9-19)21-17(16)13-3-7-15(8-4-13)25(20,23)24/h1-8,11H,10H2,(H2,20,23,24).
What are the key properties of 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide?
4-[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 4-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).