1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide

C15H18N4O3 — CID 19478382

IUPAC1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
SMILESCCC(NC(=O)c1c([N+](=O)[O-])cnn1C)c1ccc(C)cc1
InChIInChI=1S/C15H18N4O3/c1-4-12(11-7-5-10(2)6-8-11)17-15(20)14-13(19(21)22)9-16-18(14)3/h5-9,12H,4H2,1-3H3,(H,17,20)
InChIKeySKVXNIJNBGRDGD-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.52
Rot. Bonds5

About 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide

1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide (PubChem CID 19478382) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
PubChem CID19478382
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
SMILESCCC(NC(=O)c1c([N+](=O)[O-])cnn1C)c1ccc(C)cc1
InChIInChI=1S/C15H18N4O3/c1-4-12(11-7-5-10(2)6-8-11)17-15(20)14-13(19(21)22)9-16-18(14)3/h5-9,12H,4H2,1-3H3,(H,17,20)
InChIKeySKVXNIJNBGRDGD-UHFFFAOYSA-N
XLogP2.52
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-methyl-5-[1-(4-methylphenyl)propylcarbamoyl]pyrazole-4-carboxylic acid
CID 19494192
1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide
CID 75519057
1-methyl-N-[1-(4-methylphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 78777843
N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476113
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
1-ethyl-5-methyl-N-[1-(4-methylphenyl)propyl]pyrazole-4-carboxamide
CID 19280747
1,5-dimethyl-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19279641
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829976
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
N-[(1S)-1-(4-methylphenyl)propyl]-2-propylpyrazole-3-carboxamide
CID 35531288

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide (CID 19478382) is 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide is CCC(NC(=O)c1c([N+](=O)[O-])cnn1C)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide?
The InChIKey is SKVXNIJNBGRDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-12(11-7-5-10(2)6-8-11)17-15(20)14-13(19(21)22)9-16-18(14)3/h5-9,12H,4H2,1-3H3,(H,17,20).
What are the key properties of 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide?
1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).