3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one

C21H20ClFN6O2 — CID 139333529

IUPAC3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCN1CCC(c2cc(=O)[nH]c3c(-c4nnc(Cc5c(F)cccc5Cl)o4)cnn23)CC1
InChIInChI=1S/C21H20ClFN6O2/c1-28-7-5-12(6-8-28)17-10-18(30)25-20-14(11-24-29(17)20)21-27-26-19(31-21)9-13-15(22)3-2-4-16(13)23/h2-4,10-12H,5-9H2,1H3,(H,25,30)
InChIKeyUUQPSXSLUYRUFF-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.27
Rot. Bonds4

About 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 139333529) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID139333529
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCN1CCC(c2cc(=O)[nH]c3c(-c4nnc(Cc5c(F)cccc5Cl)o4)cnn23)CC1
InChIInChI=1S/C21H20ClFN6O2/c1-28-7-5-12(6-8-28)17-10-18(30)25-20-14(11-24-29(17)20)21-27-26-19(31-21)9-13-15(22)3-2-4-16(13)23/h2-4,10-12H,5-9H2,1H3,(H,25,30)
InChIKeyUUQPSXSLUYRUFF-UHFFFAOYSA-N
XLogP3.27
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3,4-oxadiazole
CID 135843730
2-[(2-Chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole
CID 121319197
6-(2-Chloro-4-fluorophenyl)-3-(5-methyl-[1,3,4]oxadiazol-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-diol
CID 136036944
tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018195
7-piperidin-4-yl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018377
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018469
3-[5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018479
3-[5-[(3-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018481
7-piperidin-4-yl-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018561
3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018587
3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018644
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018692

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 139333529) is 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one is CN1CCC(c2cc(=O)[nH]c3c(-c4nnc(Cc5c(F)cccc5Cl)o4)cnn23)CC1.
What is the InChIKey of 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is UUQPSXSLUYRUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-28-7-5-12(6-8-28)17-10-18(30)25-20-14(11-24-29(17)20)21-27-26-19(31-21)9-13-15(22)3-2-4-16(13)23/h2-4,10-12H,5-9H2,1H3,(H,25,30).
What are the key properties of 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 442.88 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 139333529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).