3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C37H37N5O5 — CID 136598044

IUPAC3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(Oc3ccc(OC)cc3)CC2)c2ccnn12
InChIInChI=1S/C37H37N5O5/c1-3-6-33-32(23-24-9-11-25(12-10-24)30-7-4-5-8-31(30)35-39-37(44)47-40-35)36(43)41(34-21-22-38-42(33)34)26-13-15-28(16-14-26)46-29-19-17-27(45-2)18-20-29/h4-5,7-12,17-22,26,28H,3,6,13-16,23H2,1-2H3,(H,39,40,44)
InChIKeyUGJCSQJAZQJYAR-UHFFFAOYSA-N
MW631.73 g/mol
LogP6.62
Rot. Bonds10

About 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136598044) has the molecular formula C37H37N5O5 and a molecular weight of 631.73 g/mol. Its IUPAC name is 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136598044
Molecular FormulaC37H37N5O5
Molecular Weight631.73 g/mol
Exact Mass631.28
IUPAC Name3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(Oc3ccc(OC)cc3)CC2)c2ccnn12
InChIInChI=1S/C37H37N5O5/c1-3-6-33-32(23-24-9-11-25(12-10-24)30-7-4-5-8-31(30)35-39-37(44)47-40-35)36(43)41(34-21-22-38-42(33)34)26-13-15-28(16-14-26)46-29-19-17-27(45-2)18-20-29/h4-5,7-12,17-22,26,28H,3,6,13-16,23H2,1-2H3,(H,39,40,44)
InChIKeyUGJCSQJAZQJYAR-UHFFFAOYSA-N
XLogP6.62
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

potassium;3-[2-[4-[[4-[4-(2-ethyl-2-hydroxybutoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173038714
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
potassium;hydride;3-[2-[4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173038822
potassium;hydride;3-[2-[4-[[4-[4-(2-hydroxybutoxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173038706
sodium;3-[2-[4-[[1-(4-cyclobutyloxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053186
4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
CID 150603683
3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 162561679
3-[2-[4-[[7-(3-fluoropropyl)-4-(1-hydroxyhexan-3-yl)-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136592925
3-[2-[4-[[4-[2-(methoxyamino)prop-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136659352
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137159896
potassium;3-[2-[3-fluoro-4-[[4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173038715

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136598044) is 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(Oc3ccc(OC)cc3)CC2)c2ccnn12.
What is the InChIKey of 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UGJCSQJAZQJYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5/c1-3-6-33-32(23-24-9-11-25(12-10-24)30-7-4-5-8-31(30)35-39-37(44)47-40-35)36(43)41(34-21-22-38-42(33)34)26-13-15-28(16-14-26)46-29-19-17-27(45-2)18-20-29/h4-5,7-12,17-22,26,28H,3,6,13-16,23H2,1-2H3,(H,39,40,44).
What are the key properties of 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 631.73 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136598044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).