2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide

C13H13ClN4O3 — CID 47935004

IUPAC2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
SMILESCC(C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n[nH]1
InChIInChI=1S/C13H13ClN4O3/c1-7(2)11-6-12(17-16-11)15-13(19)9-4-3-8(18(20)21)5-10(9)14/h3-7H,1-2H3,(H2,15,16,17,19)
InChIKeyZWBXEJSTYADHAP-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.35
Rot. Bonds4

About 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide

2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide (PubChem CID 47935004) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
PubChem CID47935004
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
SMILESCC(C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n[nH]1
InChIInChI=1S/C13H13ClN4O3/c1-7(2)11-6-12(17-16-11)15-13(19)9-4-3-8(18(20)21)5-10(9)14/h3-7H,1-2H3,(H2,15,16,17,19)
InChIKeyZWBXEJSTYADHAP-UHFFFAOYSA-N
XLogP3.35
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.35
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-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 4234801
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 115744337
N-(5-bromo-4-methyl-2-pyridinyl)-2-chloro-4-nitrobenzamide
CID 79735970
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-N-(1H-imidazol-2-yl)-4-nitrobenzamide
CID 60764792
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-(3-methyl-2-pyridinyl)-4-nitrobenzamide
CID 3273580
2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide
CID 122298152
3-[(2-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528072

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide (CID 47935004) is 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide is CC(C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n[nH]1.
What is the InChIKey of 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
The InChIKey is ZWBXEJSTYADHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7(2)11-6-12(17-16-11)15-13(19)9-4-3-8(18(20)21)5-10(9)14/h3-7H,1-2H3,(H2,15,16,17,19).
What are the key properties of 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide has a molecular weight of 308.73 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 47935004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).