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

C20H20ClFN6O2 — CID 137026096

IUPAC3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)c(F)c1.Cl
InChIInChI=1S/C20H19FN6O2.ClH/c1-11-2-3-13(15(21)8-11)18-25-20(29-26-18)14-10-23-27-16(9-17(28)24-19(14)27)12-4-6-22-7-5-12;/h2-3,8-10,12,22H,4-7H2,1H3,(H,24,28);1H
InChIKeyHVGIOWTWIFFHPX-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.08
Rot. Bonds3

About 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

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 (PubChem CID 137026096) has the molecular formula C20H20ClFN6O2 and a molecular weight of 430.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
PubChem CID137026096
Molecular FormulaC20H20ClFN6O2
Molecular Weight430.87 g/mol
Exact Mass430.13
IUPAC Name3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)c(F)c1.Cl
InChIInChI=1S/C20H19FN6O2.ClH/c1-11-2-3-13(15(21)8-11)18-25-20(29-26-18)14-10-23-27-16(9-17(28)24-19(14)27)12-4-6-22-7-5-12;/h2-3,8-10,12,22H,4-7H2,1H3,(H,24,28);1H
InChIKeyHVGIOWTWIFFHPX-UHFFFAOYSA-N
XLogP3.08
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026141
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
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
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-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251870
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
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251712
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
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
3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)c(F)c1.Cl.
What is the InChIKey of 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?
The InChIKey is HVGIOWTWIFFHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2.ClH/c1-11-2-3-13(15(21)8-11)18-25-20(29-26-18)14-10-23-27-16(9-17(28)24-19(14)27)12-4-6-22-7-5-12;/h2-3,8-10,12,22H,4-7H2,1H3,(H,24,28);1H.
What are the key properties of 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?
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 has a molecular weight of 430.87 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137026096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).