4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide

C12H11ClN4O3 — CID 61462881

IUPAC4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(NCCn1cccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c13-10-3-2-9(8-11(10)17(19)20)12(18)14-5-7-16-6-1-4-15-16/h1-4,6,8H,5,7H2,(H,14,18)
InChIKeyZOLAMZNOQPVSQB-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.87
Rot. Bonds5

About 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide

4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 61462881) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID61462881
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(NCCn1cccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c13-10-3-2-9(8-11(10)17(19)20)12(18)14-5-7-16-6-1-4-15-16/h1-4,6,8H,5,7H2,(H,14,18)
InChIKeyZOLAMZNOQPVSQB-UHFFFAOYSA-N
XLogP1.87
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.87
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

4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
3-hydrazinyl-4-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 62682526
4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
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4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
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4-chloro-N-(2-indol-1-ylethyl)-3-nitrobenzamide
CID 4625007
3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 103956702
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide
CID 4080837
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
CID 80685172
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide (CID 61462881) is 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide is O=C(NCCn1cccn1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is ZOLAMZNOQPVSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-10-3-2-9(8-11(10)17(19)20)12(18)14-5-7-16-6-1-4-15-16/h1-4,6,8H,5,7H2,(H,14,18).
What are the key properties of 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 294.70 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 61462881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).