N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H13F3N4O4S — CID 23209729

IUPACN-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N4O4S/c1-11-7-8-12(9-14(11)24(25)26)15-10-16(17(18,19)20)21-23(15)22-29(27,28)13-5-3-2-4-6-13/h2-10,22H,1H3
InChIKeyFIBSQCPTQSNVNJ-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.72
Rot. Bonds5

About N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 23209729) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID23209729
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC NameN-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N4O4S/c1-11-7-8-12(9-14(11)24(25)26)15-10-16(17(18,19)20)21-23(15)22-29(27,28)13-5-3-2-4-6-13/h2-10,22H,1H3
InChIKeyFIBSQCPTQSNVNJ-UHFFFAOYSA-N
XLogP3.72
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide
CID 136961601
4-[5-(2'-Methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide
CID 23209725
4-[5-(4-Methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 12082812
N-[3-(fluoromethyl)-5-phenylpyrazol-1-yl]benzenesulfonamide
CID 17870237
N-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 17870240
N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22415472
N-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
CID 22415550
N-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22931850
N-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 23209666
N-[5-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 23209685
N-[3-(difluoromethyl)-5-phenylpyrazol-1-yl]benzenesulfonamide
CID 23209688
N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 23209690

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 23209729) is N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is FIBSQCPTQSNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4S/c1-11-7-8-12(9-14(11)24(25)26)15-10-16(17(18,19)20)21-23(15)22-29(27,28)13-5-3-2-4-6-13/h2-10,22H,1H3.
What are the key properties of N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 426.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 23209729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).