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

C12H11ClN4O3 — CID 43546666

IUPAC2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-4-3-8(17(19)20)5-10(9)13/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyDBMKBDWKQLXGCU-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.84
Rot. Bonds3

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

2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide (PubChem CID 43546666) 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)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
PubChem CID43546666
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-4-3-8(17(19)20)5-10(9)13/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyDBMKBDWKQLXGCU-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

2,3-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 107187504
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 78995321
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitropyridine-3-carboxamide
CID 104586731
2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115622239
2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47935004
N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
CID 60877333
2-chloro-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 4234801
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 71876524
2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
CID 9246363

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide (CID 43546666) is 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide is Cc1n[nH]c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide?
The InChIKey is DBMKBDWKQLXGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-4-3-8(17(19)20)5-10(9)13/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)-4-nitrobenzamide?
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-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)-4-nitrobenzamide is sourced from PubChem (CID 43546666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).