4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide

C17H13ClN4O2S — CID 10833127

IUPAC4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide
SMILESN#CCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H13ClN4O2S/c18-13-3-1-12(2-4-13)17-11-14(9-10-19)21-22(17)15-5-7-16(8-6-15)25(20,23)24/h1-8,11H,9H2,(H2,20,23,24)
InChIKeyVPHRGIWVBSZEBS-UHFFFAOYSA-N
MW372.84 g/mol
LogP2.91
Rot. Bonds4

About 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10833127) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10833127
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide
SMILESN#CCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H13ClN4O2S/c18-13-3-1-12(2-4-13)17-11-14(9-10-19)21-22(17)15-5-7-16(8-6-15)25(20,23)24/h1-8,11H,9H2,(H2,20,23,24)
InChIKeyVPHRGIWVBSZEBS-UHFFFAOYSA-N
XLogP2.91
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide (CID 10833127) is 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide is N#CCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VPHRGIWVBSZEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c18-13-3-1-12(2-4-13)17-11-14(9-10-19)21-22(17)15-5-7-16(8-6-15)25(20,23)24/h1-8,11H,9H2,(H2,20,23,24).
What are the key properties of 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 372.84 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-(cyanomethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10833127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).