3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide

C17H22N4O2S — CID 42284627

IUPAC3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cn(-c2ccccc2)nc1C(C)(C)C
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)16-15(24(22,23)20(4)12-8-11-18)13-21(19-16)14-9-6-5-7-10-14/h5-7,9-10,13H,8,12H2,1-4H3
InChIKeyWOZYHSXJSATYPC-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.70
Rot. Bonds5

About 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide

3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 42284627) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide
PubChem CID42284627
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cn(-c2ccccc2)nc1C(C)(C)C
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)16-15(24(22,23)20(4)12-8-11-18)13-21(19-16)14-9-6-5-7-10-14/h5-7,9-10,13H,8,12H2,1-4H3
InChIKeyWOZYHSXJSATYPC-UHFFFAOYSA-N
XLogP2.70
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide (CID 42284627) is 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide is CN(CCC#N)S(=O)(=O)c1cn(-c2ccccc2)nc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is WOZYHSXJSATYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2,3)16-15(24(22,23)20(4)12-8-11-18)13-21(19-16)14-9-6-5-7-10-14/h5-7,9-10,13H,8,12H2,1-4H3.
What are the key properties of 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide?
3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 346.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-cyanoethyl)-N-methyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 42284627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).