2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide

C17H14N4O3 — CID 43068749

IUPAC2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1Cn1cccn1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O3/c22-17(14-7-2-4-9-16(14)21(23)24)19-15-8-3-1-6-13(15)12-20-11-5-10-18-20/h1-11H,12H2,(H,19,22)
InChIKeyQFXMIEALIQBKLK-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.09
Rot. Bonds5

About 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide

2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide (PubChem CID 43068749) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
PubChem CID43068749
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1Cn1cccn1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O3/c22-17(14-7-2-4-9-16(14)21(23)24)19-15-8-3-1-6-13(15)12-20-11-5-10-18-20/h1-11H,12H2,(H,19,22)
InChIKeyQFXMIEALIQBKLK-UHFFFAOYSA-N
XLogP3.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.09
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

2-(2-nitrophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 41419267
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
CID 43068785
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115931017
N-(2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414583
2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286696
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
4-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]-3-pyrrol-1-ylbenzamide
CID 46427634
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide (CID 43068749) is 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide is O=C(Nc1ccccc1Cn1cccn1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is QFXMIEALIQBKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-17(14-7-2-4-9-16(14)21(23)24)19-15-8-3-1-6-13(15)12-20-11-5-10-18-20/h1-11H,12H2,(H,19,22).
What are the key properties of 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide?
2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 322.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 43068749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).