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

C19H18N4O3 — CID 4163417

IUPACN-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCCc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1
InChIInChI=1S/C19H18N4O3/c1-2-14-5-9-17(10-6-14)21-19(24)16-7-3-15(4-8-16)12-22-13-18(11-20-22)23(25)26/h3-11,13H,2,12H2,1H3,(H,21,24)
InChIKeyFCZNOMLVZASYNY-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.65
Rot. Bonds6

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

N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 4163417) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID4163417
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCCc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1
InChIInChI=1S/C19H18N4O3/c1-2-14-5-9-17(10-6-14)21-19(24)16-7-3-15(4-8-16)12-22-13-18(11-20-22)23(25)26/h3-11,13H,2,12H2,1H3,(H,21,24)
InChIKeyFCZNOMLVZASYNY-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 4163417) is N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is CCc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is FCZNOMLVZASYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-14-5-9-17(10-6-14)21-19(24)16-7-3-15(4-8-16)12-22-13-18(11-20-22)23(25)26/h3-11,13H,2,12H2,1H3,(H,21,24).
What are the key properties of N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 350.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4163417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).