5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one

C25H21N3O — CID 142459589

IUPAC5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one
SMILESC#Cc1ccc(C)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(C)cc3)cn2)c1
InChIInChI=1S/C25H21N3O/c1-5-19-9-8-18(3)24(12-19)28-15-21(14-26-28)23-16-27(4)25(29)13-22(23)20-10-6-17(2)7-11-20/h1,6-16H,2-4H3
InChIKeyXWOIWZZXAWQVQB-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.50
Rot. Bonds3

About 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one

5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one (PubChem CID 142459589) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one.

Molecular Properties

Compound Name5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one
PubChem CID142459589
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one
SMILESC#Cc1ccc(C)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(C)cc3)cn2)c1
InChIInChI=1S/C25H21N3O/c1-5-19-9-8-18(3)24(12-19)28-15-21(14-26-28)23-16-27(4)25(29)13-22(23)20-10-6-17(2)7-11-20/h1,6-16H,2-4H3
InChIKeyXWOIWZZXAWQVQB-UHFFFAOYSA-N
XLogP4.50
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-acetyl-4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane
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4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
CID 16190404
(E)-3-phenyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 11723357
N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 90429484
US10617680, Example 389
CID 135355140
US10617680, Example 149
CID 135355382
US10617680, Example 215
CID 135355409
US10617680, Example 318
CID 135355558
US10617680, Example 273
CID 135355587
US10617680, Example 240
CID 155295441

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one?
The IUPAC name of 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one (CID 142459589) is 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one.
What is the SMILES notation for 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one?
The canonical SMILES for 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one is C#Cc1ccc(C)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(C)cc3)cn2)c1.
What is the InChIKey of 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one?
The InChIKey is XWOIWZZXAWQVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-5-19-9-8-18(3)24(12-19)28-15-21(14-26-28)23-16-27(4)25(29)13-22(23)20-10-6-17(2)7-11-20/h1,6-16H,2-4H3.
What are the key properties of 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one?
5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one has a molecular weight of 379.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one is sourced from PubChem (CID 142459589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).