N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide

C12H12N4O2S — CID 112547621

IUPACN-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide
SMILESCn1cc(C#N)c(NS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C12H12N4O2S/c1-16-8-11(7-13)12(14-16)15-19(17,18)9-10-5-3-2-4-6-10/h2-6,8H,9H2,1H3,(H,14,15)
InChIKeyDCVKONANCCYIGV-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.23
Rot. Bonds4

About N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide

N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide (PubChem CID 112547621) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide
PubChem CID112547621
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide
SMILESCn1cc(C#N)c(NS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C12H12N4O2S/c1-16-8-11(7-13)12(14-16)15-19(17,18)9-10-5-3-2-4-6-10/h2-6,8H,9H2,1H3,(H,14,15)
InChIKeyDCVKONANCCYIGV-UHFFFAOYSA-N
XLogP1.23
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide (CID 112547621) is N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide is Cn1cc(C#N)c(NS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide?
The InChIKey is DCVKONANCCYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-16-8-11(7-13)12(14-16)15-19(17,18)9-10-5-3-2-4-6-10/h2-6,8H,9H2,1H3,(H,14,15).
What are the key properties of N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide?
N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide has a molecular weight of 276.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 112547621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).