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

C20H20ClFN6O2 — CID 137251712

IUPAC3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(-c2ccccc2F)no1.Cl
InChIInChI=1S/C20H19FN6O2.ClH/c1-11-17(20-24-18(26-29-20)13-4-2-3-5-14(13)21)19-23-16(28)10-15(27(19)25-11)12-6-8-22-9-7-12;/h2-5,10,12,22H,6-9H2,1H3,(H,23,28);1H
InChIKeyKSBHLVANACMYLY-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.08
Rot. Bonds3

About 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

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 (PubChem CID 137251712) has the molecular formula C20H20ClFN6O2 and a molecular weight of 430.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
PubChem CID137251712
Molecular FormulaC20H20ClFN6O2
Molecular Weight430.87 g/mol
Exact Mass430.13
IUPAC Name3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(-c2ccccc2F)no1.Cl
InChIInChI=1S/C20H19FN6O2.ClH/c1-11-17(20-24-18(26-29-20)13-4-2-3-5-14(13)21)19-23-16(28)10-15(27(19)25-11)12-6-8-22-9-7-12;/h2-5,10,12,22H,6-9H2,1H3,(H,23,28);1H
InChIKeyKSBHLVANACMYLY-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(-c2ccccc2F)no1.Cl.
What is the InChIKey of 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?
The InChIKey is KSBHLVANACMYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2.ClH/c1-11-17(20-24-18(26-29-20)13-4-2-3-5-14(13)21)19-23-16(28)10-15(27(19)25-11)12-6-8-22-9-7-12;/h2-5,10,12,22H,6-9H2,1H3,(H,23,28);1H.
What are the key properties of 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?
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 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-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 137251712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).