3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide

C12H11ClN4O3 — CID 78995321

IUPAC3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)8-3-9(13)5-10(4-8)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyLPLPTTNEWXJBQV-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.84
Rot. Bonds3

About 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide

3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide (PubChem CID 78995321) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
PubChem CID78995321
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)8-3-9(13)5-10(4-8)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyLPLPTTNEWXJBQV-UHFFFAOYSA-N
XLogP2.84
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.84
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

3-bromo-5-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 113286216
2,3-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 107187504
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
3,5-dinitro-N-(2,4,6-trichlorophenyl)benzamide
CID 3457149
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115640654
3,4-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 43399198
3-chloro-N-(4-ethyl-1H-pyrazol-5-yl)-5-nitrobenzamide
CID 115692475
3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 62681392
2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitropyridine-3-carboxamide
CID 104586731
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 104817535
N-(3-bromo-5-methylphenyl)-3-chloro-5-nitrobenzamide
CID 107583778

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide (CID 78995321) is 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide is Cc1n[nH]c(C)c1NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide?
The InChIKey is LPLPTTNEWXJBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)8-3-9(13)5-10(4-8)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide?
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide is sourced from PubChem (CID 78995321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).