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

C32H29FN6O3 — CID 141371202

IUPAC4-[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
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(CC(O)c2ccc(F)cc2)c2ncnn12
InChIInChI=1S/C32H29FN6O3/c1-2-6-28-26(31(42)38(32-34-19-35-39(28)32)18-29(40)22-10-12-23(33)13-11-22)16-20-9-14-24(21-7-4-3-5-8-21)25(15-20)27-17-30(41)37-36-27/h3-5,7-15,19,29,40H,2,6,16-18H2,1H3,(H,37,41)
InChIKeySXLOGPDMFFYXBW-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.20
Rot. Bonds9

About 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

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 (PubChem CID 141371202) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID141371202
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC Name4-[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
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(CC(O)c2ccc(F)cc2)c2ncnn12
InChIInChI=1S/C32H29FN6O3/c1-2-6-28-26(31(42)38(32-34-19-35-39(28)32)18-29(40)22-10-12-23(33)13-11-22)16-20-9-14-24(21-7-4-3-5-8-21)25(15-20)27-17-30(41)37-36-27/h3-5,7-15,19,29,40H,2,6,16-18H2,1H3,(H,37,41)
InChIKeySXLOGPDMFFYXBW-UHFFFAOYSA-N
XLogP4.20
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[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
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-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
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
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
6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(CC(O)c2ccc(F)cc2)c2ncnn12.
What is the InChIKey of 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?
The InChIKey is SXLOGPDMFFYXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-2-6-28-26(31(42)38(32-34-19-35-39(28)32)18-29(40)22-10-12-23(33)13-11-22)16-20-9-14-24(21-7-4-3-5-8-21)25(15-20)27-17-30(41)37-36-27/h3-5,7-15,19,29,40H,2,6,16-18H2,1H3,(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 564.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141371202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).