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

C12H11ClN4O3 — CID 43546422

IUPAC4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-4-3-8(13)5-10(9)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyUJKQUVSVVCRFRX-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.84
Rot. Bonds3

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

4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide (PubChem CID 43546422) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
PubChem CID43546422
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-4-3-8(13)5-10(9)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyUJKQUVSVVCRFRX-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

2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
CID 60877333
2,3-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 107187504
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 78995321
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 62681392
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369135
4-chloro-N-(4-chloro-2-pyridinyl)-2-nitrobenzamide
CID 115626712
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitropyridine-3-carboxamide
CID 104586731

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide (CID 43546422) is 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide is Cc1n[nH]c(C)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide?
The InChIKey is UJKQUVSVVCRFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-4-3-8(13)5-10(9)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide?
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-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 4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide is sourced from PubChem (CID 43546422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).