1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide

C15H18N4O2S — CID 2558397

IUPAC1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N(C)C
InChIInChI=1S/C15H18N4O2S/c1-11-15(22(20,21)18(3)4)12(2)19(17-11)10-14-7-5-13(9-16)6-8-14/h5-8H,10H2,1-4H3
InChIKeyZKVLBTBQOJIALL-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.67
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide

1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide (PubChem CID 2558397) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide
PubChem CID2558397
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N(C)C
InChIInChI=1S/C15H18N4O2S/c1-11-15(22(20,21)18(3)4)12(2)19(17-11)10-14-7-5-13(9-16)6-8-14/h5-8H,10H2,1-4H3
InChIKeyZKVLBTBQOJIALL-UHFFFAOYSA-N
XLogP1.67
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide (CID 2558397) is 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide is Cc1nn(Cc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide?
The InChIKey is ZKVLBTBQOJIALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-11-15(22(20,21)18(3)4)12(2)19(17-11)10-14-7-5-13(9-16)6-8-14/h5-8H,10H2,1-4H3.
What are the key properties of 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide?
1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide is sourced from PubChem (CID 2558397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).