N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide

C12H11ClN4O3 — CID 1249600

IUPACN-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1Cl
InChIInChI=1S/C12H11ClN4O3/c1-8-2-3-9(6-10(8)13)14-12(18)7-16-5-4-11(15-16)17(19)20/h2-6H,7H2,1H3,(H,14,18)
InChIKeyWYYSRIBYYBLQOZ-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.39
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 1249600) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID1249600
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1Cl
InChIInChI=1S/C12H11ClN4O3/c1-8-2-3-9(6-10(8)13)14-12(18)7-16-5-4-11(15-16)17(19)20/h2-6H,7H2,1H3,(H,14,18)
InChIKeyWYYSRIBYYBLQOZ-UHFFFAOYSA-N
XLogP2.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841659
N-Benzyl-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 841686
N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749085
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 994069
N-[4-(acetylamino)phenyl]-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 1257225
N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 2978442
N-(3-chloro-4-methylphenyl)-3-(1H-pyrazol-1-yl)propanamide
CID 16026436
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1101537
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 1250411
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide
CID 2976156
N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 4988266
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1046556

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide (CID 1249600) is N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide is Cc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is WYYSRIBYYBLQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-8-2-3-9(6-10(8)13)14-12(18)7-16-5-4-11(15-16)17(19)20/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 294.70 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1249600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).