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

C30H32FN5O4 — CID 136592925

IUPAC3-[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
SMILESCCCC(CCO)n1c(=O)c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(CCCF)n2nccc12
InChIInChI=1S/C30H32FN5O4/c1-2-6-22(15-18-37)35-27-14-17-32-36(27)26(9-5-16-31)25(29(35)38)19-20-10-12-21(13-11-20)23-7-3-4-8-24(23)28-33-30(39)40-34-28/h3-4,7-8,10-14,17,22,37H,2,5-6,9,15-16,18-19H2,1H3,(H,33,34,39)
InChIKeyPLUHMIKPEUNNPT-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.72
Rot. Bonds12

About 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

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 (PubChem CID 136592925) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID136592925
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Name3-[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
SMILESCCCC(CCO)n1c(=O)c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(CCCF)n2nccc12
InChIInChI=1S/C30H32FN5O4/c1-2-6-22(15-18-37)35-27-14-17-32-36(27)26(9-5-16-31)25(29(35)38)19-20-10-12-21(13-11-20)23-7-3-4-8-24(23)28-33-30(39)40-34-28/h3-4,7-8,10-14,17,22,37H,2,5-6,9,15-16,18-19H2,1H3,(H,33,34,39)
InChIKeyPLUHMIKPEUNNPT-UHFFFAOYSA-N
XLogP4.72
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
CID 136622386
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
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
potassium;3-[2-[4-[(1-benzyl-4-butyl-2-methoxy-6-oxopyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053205
CID 162167558
CID 162167558
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
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
3-[2-[4-[(4-amino-2-methyl-6-propylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143886498
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-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCO)n1c(=O)c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(CCCF)n2nccc12.
What is the InChIKey of 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?
The InChIKey is PLUHMIKPEUNNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-2-6-22(15-18-37)35-27-14-17-32-36(27)26(9-5-16-31)25(29(35)38)19-20-10-12-21(13-11-20)23-7-3-4-8-24(23)28-33-30(39)40-34-28/h3-4,7-8,10-14,17,22,37H,2,5-6,9,15-16,18-19H2,1H3,(H,33,34,39).
What are the key properties of 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?
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 has a molecular weight of 545.62 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136592925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).