5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide

C11H10N4O3 — CID 23274780

IUPAC5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3/c1-7-10(15(17)18)9(14-13-7)11(16)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,16)(H,13,14)
InChIKeyGGULJXKETSPJHM-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.88
Rot. Bonds3

About 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide

5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide (PubChem CID 23274780) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide
PubChem CID23274780
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3/c1-7-10(15(17)18)9(14-13-7)11(16)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,16)(H,13,14)
InChIKeyGGULJXKETSPJHM-UHFFFAOYSA-N
XLogP1.88
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide (CID 23274780) is 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide?
The InChIKey is GGULJXKETSPJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-7-10(15(17)18)9(14-13-7)11(16)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,16)(H,13,14).
What are the key properties of 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide?
5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide has a molecular weight of 246.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-phenyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 23274780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).