1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone

C12H11N3O3 — CID 135042738

IUPAC1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C12H11N3O3/c1-8-12(9(2)16)7-14(13-8)10-4-3-5-11(6-10)15(17)18/h3-7H,1-2H3
InChIKeyLSRYMPVLXLLAAT-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.29
Rot. Bonds3

About 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone

1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone (PubChem CID 135042738) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
PubChem CID135042738
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C12H11N3O3/c1-8-12(9(2)16)7-14(13-8)10-4-3-5-11(6-10)15(17)18/h3-7H,1-2H3
InChIKeyLSRYMPVLXLLAAT-UHFFFAOYSA-N
XLogP2.29
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
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

3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 84615276
3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid
CID 112649664
4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818685
N-(4-acetylphenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1288195
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
4-fluoro-1-(3-nitrophenyl)pyrazole
CID 134957783
CID 154687621
CID 154687621
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone (CID 135042738) is 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone is CC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nc1C.
What is the InChIKey of 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone?
The InChIKey is LSRYMPVLXLLAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-12(9(2)16)7-14(13-8)10-4-3-5-11(6-10)15(17)18/h3-7H,1-2H3.
What are the key properties of 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone?
1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone has a molecular weight of 245.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 135042738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).