(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one

C15H14N3O+ — CID 27234990

IUPAC(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1[n+]1ccccc1
InChIInChI=1S/C15H14N3O/c1-12-14(17-10-6-3-7-11-17)15(19)18(16-12)13-8-4-2-5-9-13/h2-11,14H,1H3/q+1/t14-/m0/s1
InChIKeyPEJGBRMQDFIIKT-AWEZNQCLSA-N
MW252.30 g/mol
LogP1.94
Rot. Bonds2

About (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one

(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one (PubChem CID 27234990) has the molecular formula C15H14N3O+ and a molecular weight of 252.30 g/mol. Its IUPAC name is (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one
PubChem CID27234990
Molecular FormulaC15H14N3O+
Molecular Weight252.30 g/mol
Exact Mass252.11
IUPAC Name(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1[n+]1ccccc1
InChIInChI=1S/C15H14N3O/c1-12-14(17-10-6-3-7-11-17)15(19)18(16-12)13-8-4-2-5-9-13/h2-11,14H,1H3/q+1/t14-/m0/s1
InChIKeyPEJGBRMQDFIIKT-AWEZNQCLSA-N
XLogP1.94
TPSA36.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 164616424
(4R)-4-(furan-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 821635
(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)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124807573
(4R)-5-methyl-2-phenyl-4-(9H-xanthen-9-yl)-4H-pyrazol-3-one
CID 1186920

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one?
The IUPAC name of (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one (CID 27234990) is (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1[n+]1ccccc1.
What is the InChIKey of (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one?
The InChIKey is PEJGBRMQDFIIKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14N3O/c1-12-14(17-10-6-3-7-11-17)15(19)18(16-12)13-8-4-2-5-9-13/h2-11,14H,1H3/q+1/t14-/m0/s1.
What are the key properties of (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one?
(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one has a molecular weight of 252.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one is sourced from PubChem (CID 27234990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).