4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one

C27H29N3O2 — CID 150603683

IUPAC4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)n(C2CCOCC2)c2ccnn12
InChIInChI=1S/C27H29N3O2/c1-2-6-25-24(19-20-9-11-22(12-10-20)21-7-4-3-5-8-21)27(31)29(23-14-17-32-18-15-23)26-13-16-28-30(25)26/h3-5,7-13,16,23H,2,6,14-15,17-19H2,1H3
InChIKeyISKRFLKEEYEEFI-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.06
Rot. Bonds6

About 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one

4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 150603683) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
PubChem CID150603683
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)n(C2CCOCC2)c2ccnn12
InChIInChI=1S/C27H29N3O2/c1-2-6-25-24(19-20-9-11-22(12-10-20)21-7-4-3-5-8-21)27(31)29(23-14-17-32-18-15-23)26-13-16-28-30(25)26/h3-5,7-13,16,23H,2,6,14-15,17-19H2,1H3
InChIKeyISKRFLKEEYEEFI-UHFFFAOYSA-N
XLogP5.06
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile
CID 67008655
2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009291
4-[4-[(1-hydroxycyclopropyl)methoxy]cyclohexyl]-6-[[4-[6-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
CID 163981432
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
2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 77166232
3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136642714
2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile
CID 91405295
2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009863
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
2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile
CID 67010088
7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one
CID 141371240

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one (CID 150603683) is 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)n(C2CCOCC2)c2ccnn12.
What is the InChIKey of 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is ISKRFLKEEYEEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-2-6-25-24(19-20-9-11-22(12-10-20)21-7-4-3-5-8-21)27(31)29(23-14-17-32-18-15-23)26-13-16-28-30(25)26/h3-5,7-13,16,23H,2,6,14-15,17-19H2,1H3.
What are the key properties of 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 427.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 150603683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).