5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one

C15H14N3O+ — CID 51403072

IUPAC5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one
SMILESC[n+]1ccc(-c2[nH][nH]c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3O/c1-18-9-7-12(8-10-18)14-13(15(19)17-16-14)11-5-3-2-4-6-11/h2-10,19H,1H3/p+1
InChIKeyACLIJOBPOIFOEW-UHFFFAOYSA-O
MW252.30 g/mol
LogP1.86
Rot. Bonds2

About 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one

5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 51403072) has the molecular formula C15H14N3O+ and a molecular weight of 252.30 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one
PubChem CID51403072
Molecular FormulaC15H14N3O+
Molecular Weight252.30 g/mol
Exact Mass252.11
IUPAC Name5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one
SMILESC[n+]1ccc(-c2[nH][nH]c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3O/c1-18-9-7-12(8-10-18)14-13(15(19)17-16-14)11-5-3-2-4-6-11/h2-10,19H,1H3/p+1
InChIKeyACLIJOBPOIFOEW-UHFFFAOYSA-O
XLogP1.86
TPSA52.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-phenyl-1,2-dihydropyrazol-3-one
CID 15618616
4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one
CID 4715335
hydrazine;5-hydroxy-4-phenyl-1,2-dihydropyrazol-3-one
CID 134891555
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
4-octyl-5-phenyl-1,2-dihydropyrazol-3-one
CID 10516343
4-hydroxy-5-methyl-3,6-diphenyl-1H-pyridin-2-one
CID 54683716
5-(4-methoxyphenyl)-6-phenyl-1H-pyrimidine-2,4-dione
CID 10308352
tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
CID 70080135
5-methyl-6-phenyl-1,4-dihydropyrazine-2,3-dione
CID 121221963
1,5-dimethyl-6-phenyl-7H-imidazo[1,2-a]pyrazin-1-ium-8-one
CID 139721034
3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide
CID 11667804

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one (CID 51403072) is 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one is C[n+]1ccc(-c2[nH][nH]c(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is ACLIJOBPOIFOEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O/c1-18-9-7-12(8-10-18)14-13(15(19)17-16-14)11-5-3-2-4-6-11/h2-10,19H,1H3/p+1.
What are the key properties of 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one?
5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 252.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 51403072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).