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

C12H11ClN4O3 — CID 115930924

IUPAC2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)8-4-3-5-9(10(8)13)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyOYSZQIAIUYVKOL-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.84
Rot. Bonds3

About 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide

2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide (PubChem CID 115930924) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
PubChem CID115930924
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)8-4-3-5-9(10(8)13)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyOYSZQIAIUYVKOL-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

4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369135
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
N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
CID 60877333
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
CID 43547697
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
N-(2-bromo-5-methylphenyl)-2-chloro-3-nitrobenzamide
CID 115931391
3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 62681392
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
2-chloro-N-(4-hydroxyphenyl)-3-nitrobenzamide
CID 115931016
2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-fluorobenzamide
CID 62662395

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide (CID 115930924) is 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide is Cc1n[nH]c(C)c1NC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide?
The InChIKey is OYSZQIAIUYVKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)8-4-3-5-9(10(8)13)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide?
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-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 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 115930924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).