3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide

C19H18F3N3O2S — CID 42344987

IUPAC3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1S(=O)(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H18F3N3O2S/c1-19(2,3)18-15(11-25(23-18)12-7-5-4-6-8-12)28(26,27)24-14-10-9-13(20)16(21)17(14)22/h4-11,24H,1-3H3
InChIKeyMJWADRFAVZUYNR-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.39
Rot. Bonds4

About 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide

3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide (PubChem CID 42344987) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide
PubChem CID42344987
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1S(=O)(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H18F3N3O2S/c1-19(2,3)18-15(11-25(23-18)12-7-5-4-6-8-12)28(26,27)24-14-10-9-13(20)16(21)17(14)22/h4-11,24H,1-3H3
InChIKeyMJWADRFAVZUYNR-UHFFFAOYSA-N
XLogP4.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-N-(2,4-difluorophenyl)-1-phenylpyrazole-4-sulfonamide
CID 42344915
3-tert-butyl-N-(2-methylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284724
N-(4-bromo-2-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
CID 42284781
3-tert-butyl-N-(2,5-dimethylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284771
3-tert-butyl-N-naphthalen-1-yl-1-phenylpyrazole-4-sulfonamide
CID 42284757
3-tert-butyl-N-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284776
3-tert-butyl-N-(2-methylquinolin-4-yl)-1-phenylpyrazole-4-sulfonamide
CID 42284784
N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
CID 42284783
1-benzyl-3-methyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide
CID 42283111
N-(2-fluorophenyl)-1,3-diphenylpyrazole-4-sulfonamide
CID 42349444
1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 42284613
2-(methylamino)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 62149736

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide?
The IUPAC name of 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide (CID 42344987) is 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide?
The canonical SMILES for 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide is CC(C)(C)c1nn(-c2ccccc2)cc1S(=O)(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide?
The InChIKey is MJWADRFAVZUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-19(2,3)18-15(11-25(23-18)12-7-5-4-6-8-12)28(26,27)24-14-10-9-13(20)16(21)17(14)22/h4-11,24H,1-3H3.
What are the key properties of 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide?
3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide has a molecular weight of 409.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 42344987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).