4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

C20H20N4O2S — CID 17487265

IUPAC4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O2S/c1-15-20(16(2)24(22-15)18-7-5-4-6-8-18)14-23(3)27(25,26)19-11-9-17(13-21)10-12-19/h4-12H,14H2,1-3H3
InChIKeyVBCKRQXSYCHCEJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.18
Rot. Bonds5

About 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 17487265) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID17487265
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O2S/c1-15-20(16(2)24(22-15)18-7-5-4-6-8-18)14-23(3)27(25,26)19-11-9-17(13-21)10-12-19/h4-12H,14H2,1-3H3
InChIKeyVBCKRQXSYCHCEJ-UHFFFAOYSA-N
XLogP3.18
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (CID 17487265) is 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is VBCKRQXSYCHCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-15-20(16(2)24(22-15)18-7-5-4-6-8-18)14-23(3)27(25,26)19-11-9-17(13-21)10-12-19/h4-12H,14H2,1-3H3.
What are the key properties of 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 17487265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).