N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide

C19H18N4O3 — CID 1224588

IUPACN-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c(C)c1
InChIInChI=1S/C19H18N4O3/c1-13-3-8-18(14(2)9-13)21-19(24)16-6-4-15(5-7-16)11-22-12-17(10-20-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,21,24)
InChIKeyQUYLKOQLPZBESX-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.71
Rot. Bonds5

About N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide

N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 1224588) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID1224588
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c(C)c1
InChIInChI=1S/C19H18N4O3/c1-13-3-8-18(14(2)9-13)21-19(24)16-6-4-15(5-7-16)11-22-12-17(10-20-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,21,24)
InChIKeyQUYLKOQLPZBESX-UHFFFAOYSA-N
XLogP3.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.71
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-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 1224588) is N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is QUYLKOQLPZBESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-3-8-18(14(2)9-13)21-19(24)16-6-4-15(5-7-16)11-22-12-17(10-20-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,21,24).
What are the key properties of N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 350.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 1224588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).