5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one

C13H12N2O — CID 164681322

IUPAC5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
SMILESC#CCC1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C13H12N2O/c1-3-7-12-10(2)14-15(13(12)16)11-8-5-4-6-9-11/h1,4-6,8-9,12H,7H2,2H3
InChIKeyNPXFXYIBFBCRMH-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.05
Rot. Bonds2

About 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one

5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one (PubChem CID 164681322) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
PubChem CID164681322
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
SMILESC#CCC1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C13H12N2O/c1-3-7-12-10(2)14-15(13(12)16)11-8-5-4-6-9-11/h1,4-6,8-9,12H,7H2,2H3
InChIKeyNPXFXYIBFBCRMH-UHFFFAOYSA-N
XLogP2.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 164616424
(4S)-4-[(2-hydroxyphenyl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 7053680
(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 27234978
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide
CID 172781383
5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 154722120
5-methyl-2-phenyl-4-[(5-phenylfuran-2-yl)methyl]-4H-pyrazol-3-one
CID 118375962
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
CID 116817716
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 1202306
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one
CID 27234990

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one (CID 164681322) is 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one is C#CCC1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
The InChIKey is NPXFXYIBFBCRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-3-7-12-10(2)14-15(13(12)16)11-8-5-4-6-9-11/h1,4-6,8-9,12H,7H2,2H3.
What are the key properties of 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one has a molecular weight of 212.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one is sourced from PubChem (CID 164681322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).