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

C20H18ClFN6O2 — CID 137018644

IUPAC3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4c(F)cccc4Cl)o3)c2[nH]1
InChIInChI=1S/C20H18ClFN6O2/c21-14-2-1-3-15(22)12(14)8-18-26-27-20(30-18)13-10-24-28-16(9-17(29)25-19(13)28)11-4-6-23-7-5-11/h1-3,9-11,23H,4-8H2,(H,25,29)
InChIKeyBIIMCOHLBBOPMF-UHFFFAOYSA-N
MW428.86 g/mol
LogP2.92
Rot. Bonds4

About 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

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 (PubChem CID 137018644) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018644
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC Name3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4c(F)cccc4Cl)o3)c2[nH]1
InChIInChI=1S/C20H18ClFN6O2/c21-14-2-1-3-15(22)12(14)8-18-26-27-20(30-18)13-10-24-28-16(9-17(29)25-19(13)28)11-4-6-23-7-5-11/h1-3,9-11,23H,4-8H2,(H,25,29)
InChIKeyBIIMCOHLBBOPMF-UHFFFAOYSA-N
XLogP2.92
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018625
7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018638
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-piperidin-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-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018644) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4c(F)cccc4Cl)o3)c2[nH]1.
What is the InChIKey of 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?
The InChIKey is BIIMCOHLBBOPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c21-14-2-1-3-15(22)12(14)8-18-26-27-20(30-18)13-10-24-28-16(9-17(29)25-19(13)28)11-4-6-23-7-5-11/h1-3,9-11,23H,4-8H2,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 428.86 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 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-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).