7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C33H38N6O3 — CID 141371059

IUPAC7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12
InChIInChI=1S/C33H38N6O3/c1-5-6-12-29-27(31(41)38(32-34-21(2)37-39(29)32)24-15-16-42-33(3,4)20-24)18-22-13-14-25(23-10-8-7-9-11-23)26(17-22)28-19-30(40)36-35-28/h7-11,13-14,17,24H,5-6,12,15-16,18-20H2,1-4H3,(H,36,40)
InChIKeyYMNPBDJVIYMWJW-UHFFFAOYSA-N
MW566.71 g/mol
LogP5.15
Rot. Bonds8

About 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 141371059) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID141371059
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12
InChIInChI=1S/C33H38N6O3/c1-5-6-12-29-27(31(41)38(32-34-21(2)37-39(29)32)24-15-16-42-33(3,4)20-24)18-22-13-14-25(23-10-8-7-9-11-23)26(17-22)28-19-30(40)36-35-28/h7-11,13-14,17,24H,5-6,12,15-16,18-20H2,1-4H3,(H,36,40)
InChIKeyYMNPBDJVIYMWJW-UHFFFAOYSA-N
XLogP5.15
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(3-oxobutan-2-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371252
7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371135
4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371215
2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide
CID 141371046
4-[4-(4-methoxybenzoyl)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371042
4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371273
4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371178
3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
CID 141371176
4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371244
4-(3,4-dimethoxyphenyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371260
4-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371202
2-[4-[[2-methyl-5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009038

Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 141371059) is 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12.
What is the InChIKey of 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is YMNPBDJVIYMWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-5-6-12-29-27(31(41)38(32-34-21(2)37-39(29)32)24-15-16-42-33(3,4)20-24)18-22-13-14-25(23-10-8-7-9-11-23)26(17-22)28-19-30(40)36-35-28/h7-11,13-14,17,24H,5-6,12,15-16,18-20H2,1-4H3,(H,36,40).
What are the key properties of 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 566.71 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-(2,2-dimethyloxan-4-yl)-2-methyl-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141371059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).