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

C15H16ClF3N6O2 — CID 137026240

IUPAC2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1.Cl
InChIInChI=1S/C15H15F3N6O2.ClH/c1-7-11(13-21-14(23-26-13)15(16,17)18)12-20-10(25)6-9(24(12)22-7)8-2-4-19-5-3-8;/h6,8,19H,2-5H2,1H3,(H,20,25);1H
InChIKeyCOAQKWRMYFAGKB-UHFFFAOYSA-N
MW404.78 g/mol
LogP2.29
Rot. Bonds2

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

2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (PubChem CID 137026240) has the molecular formula C15H16ClF3N6O2 and a molecular weight of 404.78 g/mol. Its IUPAC name is 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
PubChem CID137026240
Molecular FormulaC15H16ClF3N6O2
Molecular Weight404.78 g/mol
Exact Mass404.10
IUPAC Name2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1.Cl
InChIInChI=1S/C15H15F3N6O2.ClH/c1-7-11(13-21-14(23-26-13)15(16,17)18)12-20-10(25)6-9(24(12)22-7)8-2-4-19-5-3-8;/h6,8,19H,2-5H2,1H3,(H,20,25);1H
InChIKeyCOAQKWRMYFAGKB-UHFFFAOYSA-N
XLogP2.29
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-7-piperidin-4-yl-3-(3-propyl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 155537049
US10118930, Example 341
CID 137018348
US10118930, Example 192
CID 137018727
US10118930, Example 107
CID 137018266
US10118930, Example 301
CID 137018329
US10118930, Example 302
CID 137018446
US10118930, Example 297
CID 137018610
US10118930, Example 339
CID 137018660
US10118930, Example 346
CID 137018676
US10118930, Example 32
CID 137018682
US10118930, Example 350
CID 137018717
US10118930, Example 296
CID 137018741

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The IUPAC name of 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (CID 137026240) is 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1.Cl.
What is the InChIKey of 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The InChIKey is COAQKWRMYFAGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2.ClH/c1-7-11(13-21-14(23-26-13)15(16,17)18)12-20-10(25)6-9(24(12)22-7)8-2-4-19-5-3-8;/h6,8,19H,2-5H2,1H3,(H,20,25);1H.
What are the key properties of 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride has a molecular weight of 404.78 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 137026240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).