N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide

C18H13F3N4O5S — CID 55567376

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H13F3N4O5S/c1-11-10-16(24(23-11)13-4-6-14(7-5-13)25(27)28)22-17(26)12-2-8-15(9-3-12)31(29,30)18(19,20)21/h2-10H,1H3,(H,22,26)
InChIKeyFMPUBPUNZQAINU-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.63
Rot. Bonds5

About N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 55567376) has the molecular formula C18H13F3N4O5S and a molecular weight of 454.39 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID55567376
Molecular FormulaC18H13F3N4O5S
Molecular Weight454.39 g/mol
Exact Mass454.06
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H13F3N4O5S/c1-11-10-16(24(23-11)13-4-6-14(7-5-13)25(27)28)22-17(26)12-2-8-15(9-3-12)31(29,30)18(19,20)21/h2-10H,1H3,(H,22,26)
InChIKeyFMPUBPUNZQAINU-UHFFFAOYSA-N
XLogP3.63
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55508140
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
6-(3,5-dimethylpyrazol-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 55668204
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55519474
5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55519998
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55520417
3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 55567376) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is FMPUBPUNZQAINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5S/c1-11-10-16(24(23-11)13-4-6-14(7-5-13)25(27)28)22-17(26)12-2-8-15(9-3-12)31(29,30)18(19,20)21/h2-10H,1H3,(H,22,26).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 454.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 55567376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).