N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide

C24H29N3O3S — CID 121250562

IUPACN-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H29N3O3S/c1-16-12-17(2)20(18(3)13-16)15-27-21(14-22(25-27)24(4,5)6)23(28)26-31(29,30)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,26,28)
InChIKeyWZNKGNITOLRJLD-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.27
Rot. Bonds5

About N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide

N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 121250562) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID121250562
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H29N3O3S/c1-16-12-17(2)20(18(3)13-16)15-27-21(14-22(25-27)24(4,5)6)23(28)26-31(29,30)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,26,28)
InChIKeyWZNKGNITOLRJLD-UHFFFAOYSA-N
XLogP4.27
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
CID 158707968
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121252002
3-tert-butyl-N-[(3-methoxy-2-pyridinyl)sulfonyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121251673
3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid
CID 121251118
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 121252916
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrazole-5-carboxamide
CID 121253143
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide
CID 121252416
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 121253134
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide
CID 121253120
N-(benzenesulfonyl)-6-fluoro-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121252418
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide
CID 121253642
N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
CID 175078781

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide (CID 121250562) is N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide is Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is WZNKGNITOLRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16-12-17(2)20(18(3)13-16)15-27-21(14-22(25-27)24(4,5)6)23(28)26-31(29,30)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,26,28).
What are the key properties of N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121250562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).