N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide

C18H16N4O3 — CID 19281844

IUPACN-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16N4O3/c23-18(19-10-11-21-13-17(12-20-21)22(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,19,23)
InChIKeySHEJWCZHMLYJGY-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide

N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide (PubChem CID 19281844) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
PubChem CID19281844
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16N4O3/c23-18(19-10-11-21-13-17(12-20-21)22(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,19,23)
InChIKeySHEJWCZHMLYJGY-UHFFFAOYSA-N
XLogP2.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.89
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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Related Compounds

3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
N-[2-(4-aminopyrazol-1-yl)ethyl]benzamide
CID 115319572
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19574664
N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
CID 120603843
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
N-[2-[(4-methylbenzoyl)amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084591
1-(furan-2-ylmethyl)-3-[2-(4-nitropyrazol-1-yl)ethyl]urea
CID 71968332

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide?
The IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide (CID 19281844) is N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide is O=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide?
The InChIKey is SHEJWCZHMLYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(19-10-11-21-13-17(12-20-21)22(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,19,23).
What are the key properties of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide?
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide has a molecular weight of 336.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide is sourced from PubChem (CID 19281844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).