N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C13H14N4O3 — CID 747514

IUPACN-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1C
InChIInChI=1S/C13H14N4O3/c1-8-4-5-10(6-9(8)2)15-13(18)12-11(17(19)20)7-14-16(12)3/h4-7H,1-3H3,(H,15,18)
InChIKeyNHCHDVPEFSIFML-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.20
Rot. Bonds3

About N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 747514) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID747514
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1C
InChIInChI=1S/C13H14N4O3/c1-8-4-5-10(6-9(8)2)15-13(18)12-11(17(19)20)7-14-16(12)3/h4-7H,1-3H3,(H,15,18)
InChIKeyNHCHDVPEFSIFML-UHFFFAOYSA-N
XLogP2.20
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 747514) is N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is NHCHDVPEFSIFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-4-5-10(6-9(8)2)15-13(18)12-11(17(19)20)7-14-16(12)3/h4-7H,1-3H3,(H,15,18).
What are the key properties of N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 747514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).