2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide

C11H9ClN4O3 — CID 112691406

IUPAC2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
SMILESCc1cn[nH]c1NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-6-5-13-15-10(6)14-11(17)9-7(12)3-2-4-8(9)16(18)19/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyMTSXAXUYHKUXRE-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.53
Rot. Bonds3

About 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide

2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide (PubChem CID 112691406) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
PubChem CID112691406
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
SMILESCc1cn[nH]c1NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-6-5-13-15-10(6)14-11(17)9-7(12)3-2-4-8(9)16(18)19/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyMTSXAXUYHKUXRE-UHFFFAOYSA-N
XLogP2.53
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.53
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'}

Analyze 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
CID 104620167
2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 104620185
2-chloro-N-(6-chloro-5-methyl-3-pyridinyl)-6-nitrobenzamide
CID 103730390
5-chloro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115629952
2-chloro-N-(2,6-dimethyl-3-pyridinyl)-6-nitrobenzamide
CID 122150973
4-fluoro-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 112691335
2-chloro-N-(3-hydroxy-2-pyridinyl)-6-nitrobenzamide
CID 75520228
4,5-difluoro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115630128
2-methyl-N-(4-methyl-1H-indazol-6-yl)-6-nitrobenzamide
CID 122150956
2-chloro-6-nitrobenzoic acid
CID 170923318
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-6-nitrobenzamide
CID 79530886
2,5-dichloro-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 112691317

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide (CID 112691406) is 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide is Cc1cn[nH]c1NC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide?
The InChIKey is MTSXAXUYHKUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-6-5-13-15-10(6)14-11(17)9-7(12)3-2-4-8(9)16(18)19/h2-5H,1H3,(H2,13,14,15,17).
What are the key properties of 2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide?
2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide has a molecular weight of 280.67 g/mol, XLogP of 2.53, 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-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide is sourced from PubChem (CID 112691406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).