N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

C17H14N4O3 — CID 1473826

IUPACN-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O3/c1-12-3-6-14(7-4-12)19-17(22)13-5-8-15(16(11-13)21(23)24)20-10-2-9-18-20/h2-11H,1H3,(H,19,22)
InChIKeyMCCHURHSWUEPDH-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.34
Rot. Bonds4

About N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (PubChem CID 1473826) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
PubChem CID1473826
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC NameN-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O3/c1-12-3-6-14(7-4-12)19-17(22)13-5-8-15(16(11-13)21(23)24)20-10-2-9-18-20/h2-11H,1H3,(H,19,22)
InChIKeyMCCHURHSWUEPDH-UHFFFAOYSA-N
XLogP3.34
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.34
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-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (CID 1473826) is N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The InChIKey is MCCHURHSWUEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12-3-6-14(7-4-12)19-17(22)13-5-8-15(16(11-13)21(23)24)20-10-2-9-18-20/h2-11H,1H3,(H,19,22).
What are the key properties of N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide has a molecular weight of 322.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 1473826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).