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

C21H17ClF6N6O2 — CID 137026282

IUPAC3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)c2[nH]1
InChIInChI=1S/C21H16F6N6O2.ClH/c22-20(23,24)11-1-2-12(14(7-11)21(25,26)27)17-31-19(35-32-17)13-9-29-33-15(8-16(34)30-18(13)33)10-3-5-28-6-4-10;/h1-2,7-10,28H,3-6H2,(H,30,34);1H
InChIKeyCVTYJZHEALWNDS-UHFFFAOYSA-N
MW534.85 g/mol
LogP4.67
Rot. Bonds3

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

3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (PubChem CID 137026282) has the molecular formula C21H17ClF6N6O2 and a molecular weight of 534.85 g/mol. Its IUPAC name is 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
PubChem CID137026282
Molecular FormulaC21H17ClF6N6O2
Molecular Weight534.85 g/mol
Exact Mass534.10
IUPAC Name3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)c2[nH]1
InChIInChI=1S/C21H16F6N6O2.ClH/c22-20(23,24)11-1-2-12(14(7-11)21(25,26)27)17-31-19(35-32-17)13-9-29-33-15(8-16(34)30-18(13)33)10-3-5-28-6-4-10;/h1-2,7-10,28H,3-6H2,(H,30,34);1H
InChIKeyCVTYJZHEALWNDS-UHFFFAOYSA-N
XLogP4.67
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.85
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride with MolForge

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Related Compounds

3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137026096
7-piperidin-4-yl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251764
3-[3-(3-chloro-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018545
3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251870
3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018681
tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025697
3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251868
3-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251670
methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 137018511
4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026310
3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137025864
3-(4-cyclopropyl-1,3-thiazol-2-yl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251827

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The IUPAC name of 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (CID 137026282) is 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is Cl.O=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)c2[nH]1.
What is the InChIKey of 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The InChIKey is CVTYJZHEALWNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6O2.ClH/c22-20(23,24)11-1-2-12(14(7-11)21(25,26)27)17-31-19(35-32-17)13-9-29-33-15(8-16(34)30-18(13)33)10-3-5-28-6-4-10;/h1-2,7-10,28H,3-6H2,(H,30,34);1H.
What are the key properties of 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride has a molecular weight of 534.85 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 137026282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).