4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide

C19H18N4O3 — CID 4145564

IUPAC4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccccc1
InChIInChI=1S/C19H18N4O3/c1-14(16-5-3-2-4-6-16)21-19(24)17-9-7-15(8-10-17)12-22-13-18(11-20-22)23(25)26/h2-11,13-14H,12H2,1H3,(H,21,24)
InChIKeyVAYYWLLICDXVJG-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.33
Rot. Bonds6

About 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide

4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide (PubChem CID 4145564) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide
PubChem CID4145564
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccccc1
InChIInChI=1S/C19H18N4O3/c1-14(16-5-3-2-4-6-16)21-19(24)17-9-7-15(8-10-17)12-22-13-18(11-20-22)23(25)26/h2-11,13-14H,12H2,1H3,(H,21,24)
InChIKeyVAYYWLLICDXVJG-UHFFFAOYSA-N
XLogP3.33
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.33
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 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide (CID 4145564) is 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccccc1.
What is the InChIKey of 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide?
The InChIKey is VAYYWLLICDXVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-14(16-5-3-2-4-6-16)21-19(24)17-9-7-15(8-10-17)12-22-13-18(11-20-22)23(25)26/h2-11,13-14H,12H2,1H3,(H,21,24).
What are the key properties of 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide?
4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide has a molecular weight of 350.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 4145564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).