3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C19H18F3N5O3 — CID 136951023

IUPAC3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc4ccccc4o3)CC2)N1
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)18(29)9-13(28)24-16-14(18)15(25-26-16)10-5-7-27(8-6-10)17-23-11-3-1-2-4-12(11)30-17/h1-4,10,29H,5-9H2,(H2,24,25,26,28)
InChIKeyMKXIAULZFIZPLF-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.03
Rot. Bonds2

About 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951023) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951023
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc4ccccc4o3)CC2)N1
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)18(29)9-13(28)24-16-14(18)15(25-26-16)10-5-7-27(8-6-10)17-23-11-3-1-2-4-12(11)30-17/h1-4,10,29H,5-9H2,(H2,24,25,26,28)
InChIKeyMKXIAULZFIZPLF-UHFFFAOYSA-N
XLogP3.03
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951023) is 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc4ccccc4o3)CC2)N1.
What is the InChIKey of 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is MKXIAULZFIZPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c20-19(21,22)18(29)9-13(28)24-16-14(18)15(25-26-16)10-5-7-27(8-6-10)17-23-11-3-1-2-4-12(11)30-17/h1-4,10,29H,5-9H2,(H2,24,25,26,28).
What are the key properties of 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 421.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).