1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide

C22H21F6N3O2S — CID 42284500

IUPAC1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide
SMILESCC(C)(C)c1nn(Cc2ccccc2)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6N3O2S/c1-20(2,3)19-18(13-31(29-19)12-14-7-5-4-6-8-14)34(32,33)30-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h4-11,13,30H,12H2,1-3H3
InChIKeyHHLLUYNTTQAAAO-UHFFFAOYSA-N
MW505.48 g/mol
LogP6.07
Rot. Bonds5

About 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide

1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide (PubChem CID 42284500) has the molecular formula C22H21F6N3O2S and a molecular weight of 505.48 g/mol. Its IUPAC name is 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide
PubChem CID42284500
Molecular FormulaC22H21F6N3O2S
Molecular Weight505.48 g/mol
Exact Mass505.13
IUPAC Name1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide
SMILESCC(C)(C)c1nn(Cc2ccccc2)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6N3O2S/c1-20(2,3)19-18(13-31(29-19)12-14-7-5-4-6-8-14)34(32,33)30-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h4-11,13,30H,12H2,1-3H3
InChIKeyHHLLUYNTTQAAAO-UHFFFAOYSA-N
XLogP6.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-tert-butyl-N-(3,4-difluorophenyl)pyrazole-4-sulfonamide
CID 42284485
1-benzyl-3-tert-butyl-N-propylpyrazole-4-sulfonamide
CID 42284354
1-benzyl-3-tert-butyl-N-(2,5-dichlorophenyl)pyrazole-4-sulfonamide
CID 42284483
1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide
CID 42284527
1-benzyl-3-tert-butyl-N-(2-methylquinolin-4-yl)pyrazole-4-sulfonamide
CID 42284512
1-benzyl-N-(3,5-dimethylphenyl)-3-methylpyrazole-4-sulfonamide
CID 42283073
3-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 42283326
N-[3-[(1-benzyl-3-methylpyrazol-4-yl)sulfonylamino]phenyl]acetamide
CID 42283121
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285211
1-benzyl-N-(3-chloro-4-methylphenyl)-3-phenylpyrazole-4-sulfonamide
CID 42348788
1-benzyl-N-(4-butylphenyl)-3-methylpyrazole-4-sulfonamide
CID 42283031
N-(1-benzyl-4-chloropyrazol-3-yl)-2,4-difluorobenzenesulfonamide
CID 22207182

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide (CID 42284500) is 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide is CC(C)(C)c1nn(Cc2ccccc2)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide?
The InChIKey is HHLLUYNTTQAAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O2S/c1-20(2,3)19-18(13-31(29-19)12-14-7-5-4-6-8-14)34(32,33)30-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h4-11,13,30H,12H2,1-3H3.
What are the key properties of 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide?
1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide has a molecular weight of 505.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide is sourced from PubChem (CID 42284500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).