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

C17H16N4O3S — CID 78852024

IUPAC5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1
InChIInChI=1S/C17H16N4O3S/c1-10-4-6-13(7-5-10)20-16(8-11(2)19-20)18-17(22)15-9-14(21(23)24)12(3)25-15/h4-9H,1-3H3,(H,18,22)
InChIKeyNNKRJNWRTFDPMC-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.02
Rot. Bonds4

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

5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide (PubChem CID 78852024) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
PubChem CID78852024
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1
InChIInChI=1S/C17H16N4O3S/c1-10-4-6-13(7-5-10)20-16(8-11(2)19-20)18-17(22)15-9-14(21(23)24)12(3)25-15/h4-9H,1-3H3,(H,18,22)
InChIKeyNNKRJNWRTFDPMC-UHFFFAOYSA-N
XLogP4.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.02
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

N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46412654
5-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-nitrothiophene-2-carboxamide
CID 55580632
3-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrobenzamide
CID 43018544
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyridine-4-carboxamide
CID 71943772
5-methyl-4-nitro-N-(2,4,6-trimethyl-3-pyridinyl)thiophene-2-carboxamide
CID 78859558
4-methoxy-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 2352142
5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55508147
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 75524900
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-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528814

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide (CID 78852024) is 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide is Cc1ccc(-n2nc(C)cc2NC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1.
What is the InChIKey of 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
The InChIKey is NNKRJNWRTFDPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-10-4-6-13(7-5-10)20-16(8-11(2)19-20)18-17(22)15-9-14(21(23)24)12(3)25-15/h4-9H,1-3H3,(H,18,22).
What are the key properties of 5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide?
5-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 4.02, 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-(4-methylphenyl)pyrazol-3-yl]-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 78852024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).