4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one

C16H13N3O2 — CID 177256284

IUPAC4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one
SMILESCC(=O)C1C(=O)N(c2ccccc2)N=C1c1ccccn1
InChIInChI=1S/C16H13N3O2/c1-11(20)14-15(13-9-5-6-10-17-13)18-19(16(14)21)12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyPBUREBGLTRMQFB-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.04
Rot. Bonds3

About 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one

4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one (PubChem CID 177256284) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one
PubChem CID177256284
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one
SMILESCC(=O)C1C(=O)N(c2ccccc2)N=C1c1ccccn1
InChIInChI=1S/C16H13N3O2/c1-11(20)14-15(13-9-5-6-10-17-13)18-19(16(14)21)12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyPBUREBGLTRMQFB-UHFFFAOYSA-N
XLogP2.04
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
5-methyl-2-phenyl-4-(2-pyridin-2-ylacetyl)-4H-pyrazol-3-one
CID 159568575
4-(2-hydroxyphenyl)-2-phenyl-6-pyridin-2-yl-4,5-dihydropyridazin-3-one
CID 10132195
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
2-phenylpyridine;propan-2-one
CID 174845023
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
N-[(4R)-4-chloro-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 98157977
1-(3,5-dimethylphenyl)-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 82370974

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one?
The IUPAC name of 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one (CID 177256284) is 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one?
The canonical SMILES for 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one is CC(=O)C1C(=O)N(c2ccccc2)N=C1c1ccccn1.
What is the InChIKey of 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one?
The InChIKey is PBUREBGLTRMQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11(20)14-15(13-9-5-6-10-17-13)18-19(16(14)21)12-7-3-2-4-8-12/h2-10,14H,1H3.
What are the key properties of 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one?
4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one has a molecular weight of 279.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 177256284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).