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

C12H11ClN4O3 — CID 115622239

IUPAC2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
SMILESCc1[nH]nc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C12H11ClN4O3/c1-6-7(2)15-16-11(6)14-12(18)9-5-8(17(19)20)3-4-10(9)13/h3-5H,1-2H3,(H2,14,15,16,18)
InChIKeyXQWREGCPTWBWJD-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.84
Rot. Bonds3

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

2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide (PubChem CID 115622239) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
PubChem CID115622239
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
SMILESCc1[nH]nc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C12H11ClN4O3/c1-6-7(2)15-16-11(6)14-12(18)9-5-8(17(19)20)3-4-10(9)13/h3-5H,1-2H3,(H2,14,15,16,18)
InChIKeyXQWREGCPTWBWJD-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-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 107191815
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide
CID 104864808
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 71876524
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
2,4-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-fluorobenzamide
CID 115609989
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 83086436
4-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-difluorobenzamide
CID 112547954
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
4,5-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methoxybenzamide
CID 154805189
2-amino-3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
CID 113433364

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide (CID 115622239) is 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide is Cc1[nH]nc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C.
What is the InChIKey of 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The InChIKey is XQWREGCPTWBWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-6-7(2)15-16-11(6)14-12(18)9-5-8(17(19)20)3-4-10(9)13/h3-5H,1-2H3,(H2,14,15,16,18).
What are the key properties of 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-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 2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 115622239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).