1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide

C20H27N5O2S — CID 86934783

IUPAC1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1c(C)nn(C(C)(C)C)c1C
InChIInChI=1S/C20H27N5O2S/c1-13-18(15(3)24(21-13)17-11-9-8-10-12-17)23-28(26,27)19-14(2)22-25(16(19)4)20(5,6)7/h8-12,23H,1-7H3
InChIKeyZPVPKDUJGQYPRS-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.86
Rot. Bonds4

About 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 86934783) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID86934783
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1c(C)nn(C(C)(C)C)c1C
InChIInChI=1S/C20H27N5O2S/c1-13-18(15(3)24(21-13)17-11-9-8-10-12-17)23-28(26,27)19-14(2)22-25(16(19)4)20(5,6)7/h8-12,23H,1-7H3
InChIKeyZPVPKDUJGQYPRS-UHFFFAOYSA-N
XLogP3.86
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzenesulfonamide
CID 972247
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 17490159
N-(4-fluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773337
3,5-dimethyl-N-(2-methylbutan-2-yl)-1-phenylpyrazole-4-sulfonamide
CID 19682095
3,5-dimethyl-N-(2-methylsulfanylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 22775217
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774681
N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773989
N-[4-(dimethylamino)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774990
N-(2,4-dimethylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773683
N-(3,4-dichlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773571
N-(2,5-dimethylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773697
3,5-dimethyl-N-[4-(methylsulfamoyl)phenyl]-1-phenylpyrazole-4-sulfonamide
CID 22203263

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide (CID 86934783) is 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1c(C)nn(C(C)(C)C)c1C.
What is the InChIKey of 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is ZPVPKDUJGQYPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-13-18(15(3)24(21-13)17-11-9-8-10-12-17)23-28(26,27)19-14(2)22-25(16(19)4)20(5,6)7/h8-12,23H,1-7H3.
What are the key properties of 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 401.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86934783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).