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

C18H15N3O3 — CID 16680427

IUPAC1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3/c1-12-3-7-15(8-4-12)20-11-17(18(19-20)13(2)22)14-5-9-16(10-6-14)21(23)24/h3-11H,1-2H3
InChIKeyLVZDCNZKGCIWHA-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.96
Rot. Bonds4

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

1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone (PubChem CID 16680427) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone
PubChem CID16680427
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3/c1-12-3-7-15(8-4-12)20-11-17(18(19-20)13(2)22)14-5-9-16(10-6-14)21(23)24/h3-11H,1-2H3
InChIKeyLVZDCNZKGCIWHA-UHFFFAOYSA-N
XLogP3.96
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.96
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

4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride
CID 13069707
2-(4-methylphenyl)-6-nitroindazole
CID 620060
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
CID 174944724
N-[1-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615578
N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone (CID 16680427) is 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(C)cc2)cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The InChIKey is LVZDCNZKGCIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-3-7-15(8-4-12)20-11-17(18(19-20)13(2)22)14-5-9-16(10-6-14)21(23)24/h3-11H,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone?
1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone has a molecular weight of 321.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 16680427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).