3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C12H10Cl2N4O3 — CID 106211219

IUPAC3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)c1cn[nH]c1
InChIInChI=1S/C12H10Cl2N4O3/c1-6(8-4-15-16-5-8)17-12(19)7-2-9(13)11(14)10(3-7)18(20)21/h2-6H,1H3,(H,15,16)(H,17,19)
InChIKeyRDAQMSOXPMDYOQ-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.12
Rot. Bonds4

About 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 106211219) has the molecular formula C12H10Cl2N4O3 and a molecular weight of 329.14 g/mol. Its IUPAC name is 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID106211219
Molecular FormulaC12H10Cl2N4O3
Molecular Weight329.14 g/mol
Exact Mass328.01
IUPAC Name3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)c1cn[nH]c1
InChIInChI=1S/C12H10Cl2N4O3/c1-6(8-4-15-16-5-8)17-12(19)7-2-9(13)11(14)10(3-7)18(20)21/h2-6H,1H3,(H,15,16)(H,17,19)
InChIKeyRDAQMSOXPMDYOQ-UHFFFAOYSA-N
XLogP3.12
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856245
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
2-amino-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 106218076
3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
CID 113346760
5-chloro-6-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 106218044
3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106214055
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4,5-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 103856316

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 106211219) is 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)c1cn[nH]c1.
What is the InChIKey of 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is RDAQMSOXPMDYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O3/c1-6(8-4-15-16-5-8)17-12(19)7-2-9(13)11(14)10(3-7)18(20)21/h2-6H,1H3,(H,15,16)(H,17,19).
What are the key properties of 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 329.14 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 106211219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).