1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone

C19H15N3O4 — CID 100975884

IUPAC1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(=O)c1ccccc1
InChIInChI=1S/C19H15N3O4/c1-12-17(19(24)14-6-4-3-5-7-14)18(13(2)23)20-21(12)15-8-10-16(11-9-15)22(25)26/h3-11H,1-2H3
InChIKeyDANKVCXOGMAQED-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.52
Rot. Bonds5

About 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone

1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone (PubChem CID 100975884) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
PubChem CID100975884
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(=O)c1ccccc1
InChIInChI=1S/C19H15N3O4/c1-12-17(19(24)14-6-4-3-5-7-14)18(13(2)23)20-21(12)15-8-10-16(11-9-15)22(25)26/h3-11H,1-2H3
InChIKeyDANKVCXOGMAQED-UHFFFAOYSA-N
XLogP3.52
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
CID 167530496
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate
CID 50905425
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
1-[3-acetyl-1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
CID 16766692
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone (CID 100975884) is 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The InChIKey is DANKVCXOGMAQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-12-17(19(24)14-6-4-3-5-7-14)18(13(2)23)20-21(12)15-8-10-16(11-9-15)22(25)26/h3-11H,1-2H3.
What are the key properties of 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone has a molecular weight of 349.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 100975884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).