1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide

C14H16N4O3 — CID 841163

IUPAC1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3/c1-9-4-6-11(7-5-9)8-15-14(19)12-13(18(20)21)10(2)17(3)16-12/h4-7H,8H2,1-3H3,(H,15,19)
InChIKeyVWRFDHYLJUPWTA-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.88
Rot. Bonds4

About 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide

1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide (PubChem CID 841163) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide
PubChem CID841163
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3/c1-9-4-6-11(7-5-9)8-15-14(19)12-13(18(20)21)10(2)17(3)16-12/h4-7H,8H2,1-3H3,(H,15,19)
InChIKeyVWRFDHYLJUPWTA-UHFFFAOYSA-N
XLogP1.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.88
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

N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
N-(3,4-dimethylphenyl)-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084302
2-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid biphenyl-4-ylamide
CID 712435
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 839983
1-methyl-4-{[(E)-(2-nitrophenyl)methylidene]amino}-1H-pyrazole-5-carboxamide
CID 1915318
N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2419909
N-{4-[N-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)ethanehydrazonoyl]phenyl}cyclopentanecarboxamide
CID 5433119
N-[1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 999045
1-ethyl-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 16195123

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide (CID 841163) is 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide is Cc1ccc(CNC(=O)c2nn(C)c(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is VWRFDHYLJUPWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-4-6-11(7-5-9)8-15-14(19)12-13(18(20)21)10(2)17(3)16-12/h4-7H,8H2,1-3H3,(H,15,19).
What are the key properties of 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide?
1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 841163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).