3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C20H16ClF3N6O2 — CID 137018254

IUPAC3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4Cl)no3)c2[nH]1
InChIInChI=1S/C20H16ClF3N6O2/c21-14-7-11(20(22,23)24)1-2-12(14)17-28-19(32-29-17)13-9-26-30-15(8-16(31)27-18(13)30)10-3-5-25-6-4-10/h1-2,7-10,25H,3-6H2,(H,27,31)
InChIKeyAJLKYWSJOYTADB-UHFFFAOYSA-N
MW464.84 g/mol
LogP3.88
Rot. Bonds3

About 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018254) has the molecular formula C20H16ClF3N6O2 and a molecular weight of 464.84 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018254
Molecular FormulaC20H16ClF3N6O2
Molecular Weight464.84 g/mol
Exact Mass464.10
IUPAC Name3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4Cl)no3)c2[nH]1
InChIInChI=1S/C20H16ClF3N6O2/c21-14-7-11(20(22,23)24)1-2-12(14)17-28-19(32-29-17)13-9-26-30-15(8-16(31)27-18(13)30)10-3-5-25-6-4-10/h1-2,7-10,25H,3-6H2,(H,27,31)
InChIKeyAJLKYWSJOYTADB-UHFFFAOYSA-N
XLogP3.88
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.84
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-{5-[5-(3-Chloro-4-trifluoromethyl-phenyl)-7-difluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-[1,2,4]oxadiazol-3-yl}-pyridin-2-ylamine
CID 16067908
5-{5-[5-(3-Chloro-4-trifluoromethyl-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-[1,2,4]oxadiazol-3-yl}-pyridin-2-ylamine
CID 16067909
5-{5-[5-(3-Chloro-4-trifluoromethyl-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-[1,2,4]oxadiazol-3-yl}-pyrimidin-2-ylamine
CID 16068023
5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine
CID 87441729
3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018287
7-piperidin-4-yl-3-[3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018292
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018297
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018299
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018302
3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018303
7-piperidin-4-yl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018350
3-[3-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018354

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018254) is 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4Cl)no3)c2[nH]1.
What is the InChIKey of 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is AJLKYWSJOYTADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O2/c21-14-7-11(20(22,23)24)1-2-12(14)17-28-19(32-29-17)13-9-26-30-15(8-16(31)27-18(13)30)10-3-5-25-6-4-10/h1-2,7-10,25H,3-6H2,(H,27,31).
What are the key properties of 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 464.84 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).