5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide

C17H13F3N4O3S — CID 55580632

IUPAC5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F3N4O3S/c1-9-6-15(21-16(25)14-8-13(24(26)27)10(2)28-14)23(22-9)12-5-3-4-11(7-12)17(18,19)20/h3-8H,1-2H3,(H,21,25)
InChIKeyRAKRCBLSORFSHB-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.73
Rot. Bonds4

About 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide

5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide (PubChem CID 55580632) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
PubChem CID55580632
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F3N4O3S/c1-9-6-15(21-16(25)14-8-13(24(26)27)10(2)28-14)23(22-9)12-5-3-4-11(7-12)17(18,19)20/h3-8H,1-2H3,(H,21,25)
InChIKeyRAKRCBLSORFSHB-UHFFFAOYSA-N
XLogP4.73
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.73
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

5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
CID 78852024
N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46412654
4-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
CID 55871877
N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55503213
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980
1-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55519076
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 43018526
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide
CID 55503618
N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 78883780
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 55377865
3-(diethylsulfamoyl)-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide
CID 55502941

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide (CID 55580632) is 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
The InChIKey is RAKRCBLSORFSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-9-6-15(21-16(25)14-8-13(24(26)27)10(2)28-14)23(22-9)12-5-3-4-11(7-12)17(18,19)20/h3-8H,1-2H3,(H,21,25).
What are the key properties of 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55580632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).