N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide

C17H13F3N4O3S — CID 19496798

IUPACN-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cn3ccc(C(F)(F)F)n3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13F3N4O3S/c1-10-2-3-12(13(6-10)24(26)27)21-16(25)14-7-11(9-28-14)8-23-5-4-15(22-23)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,25)
InChIKeyFBJCEJHYBCIFHN-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.48
Rot. Bonds5

About N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide

N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 19496798) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
PubChem CID19496798
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC NameN-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cn3ccc(C(F)(F)F)n3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13F3N4O3S/c1-10-2-3-12(13(6-10)24(26)27)21-16(25)14-7-11(9-28-14)8-23-5-4-15(22-23)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,25)
InChIKeyFBJCEJHYBCIFHN-UHFFFAOYSA-N
XLogP4.48
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.48
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'}

Analyze N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496796
N-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496760
N-(3-fluorophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496827
methyl 5-methyl-2-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carbonyl]amino]thiophene-3-carboxylate
CID 19496825
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496783
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496839
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496902
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496849
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496897
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496840
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496858
N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496708

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide (CID 19496798) is N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)c2cc(Cn3ccc(C(F)(F)F)n3)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is FBJCEJHYBCIFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-10-2-3-12(13(6-10)24(26)27)21-16(25)14-7-11(9-28-14)8-23-5-4-15(22-23)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,25).
What are the key properties of N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).