1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide

C17H22N4O3 — CID 75516261

IUPAC1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)N(c1ccc(C)cc1)C(C)C
InChIInChI=1S/C17H22N4O3/c1-6-19-16(15(21(23)24)13(5)18-19)17(22)20(11(2)3)14-9-7-12(4)8-10-14/h7-11H,6H2,1-5H3
InChIKeyMBHQLOCDKNMLBT-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.48
Rot. Bonds5

About 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide

1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide (PubChem CID 75516261) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide
PubChem CID75516261
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)N(c1ccc(C)cc1)C(C)C
InChIInChI=1S/C17H22N4O3/c1-6-19-16(15(21(23)24)13(5)18-19)17(22)20(11(2)3)14-9-7-12(4)8-10-14/h7-11H,6H2,1-5H3
InChIKeyMBHQLOCDKNMLBT-UHFFFAOYSA-N
XLogP3.48
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
2-methyl-N-(4-methylphenyl)-5-nitro-N-propan-2-ylpyridine-3-carboxamide
CID 71934476
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide
CID 75444538
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
CID 2745076
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide
CID 129399358
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide (CID 75516261) is 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide is CCn1nc(C)c([N+](=O)[O-])c1C(=O)N(c1ccc(C)cc1)C(C)C.
What is the InChIKey of 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is MBHQLOCDKNMLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-6-19-16(15(21(23)24)13(5)18-19)17(22)20(11(2)3)14-9-7-12(4)8-10-14/h7-11H,6H2,1-5H3.
What are the key properties of 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide?
1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 75516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).