4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

C12H10ClN5O5 — CID 19281902

IUPAC4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN5O5/c13-10-2-1-8(5-11(10)18(22)23)12(19)14-3-4-16-7-9(6-15-16)17(20)21/h1-2,5-7H,3-4H2,(H,14,19)
InChIKeyHFLDBKOVIOBFOB-UHFFFAOYSA-N
MW339.70 g/mol
LogP1.78
Rot. Bonds6

About 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19281902) has the molecular formula C12H10ClN5O5 and a molecular weight of 339.70 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19281902
Molecular FormulaC12H10ClN5O5
Molecular Weight339.70 g/mol
Exact Mass339.04
IUPAC Name4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN5O5/c13-10-2-1-8(5-11(10)18(22)23)12(19)14-3-4-16-7-9(6-15-16)17(20)21/h1-2,5-7H,3-4H2,(H,14,19)
InChIKeyHFLDBKOVIOBFOB-UHFFFAOYSA-N
XLogP1.78
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 19283384
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
CID 80685172
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19574664
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
CID 90588939
4-chloro-N-(2-indol-1-ylethyl)-3-nitrobenzamide
CID 4625007

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (CID 19281902) is 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is O=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is HFLDBKOVIOBFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O5/c13-10-2-1-8(5-11(10)18(22)23)12(19)14-3-4-16-7-9(6-15-16)17(20)21/h1-2,5-7H,3-4H2,(H,14,19).
What are the key properties of 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 339.70 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19281902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).