1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H20F3N5O — CID 136857235

IUPAC1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCC[C@@H](C(F)(F)F)C3)nc21
InChIInChI=1S/C15H20F3N5O/c1-14(2,3)23-11-10(7-19-23)12(24)21-13(20-11)22-6-4-5-9(8-22)15(16,17)18/h7,9H,4-6,8H2,1-3H3,(H,20,21,24)/t9-/m1/s1
InChIKeyWPNDABJBURRXDC-SECBINFHSA-N
MW343.35 g/mol
LogP2.65
Rot. Bonds1

About 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136857235) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136857235
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCC[C@@H](C(F)(F)F)C3)nc21
InChIInChI=1S/C15H20F3N5O/c1-14(2,3)23-11-10(7-19-23)12(24)21-13(20-11)22-6-4-5-9(8-22)15(16,17)18/h7,9H,4-6,8H2,1-3H3,(H,20,21,24)/t9-/m1/s1
InChIKeyWPNDABJBURRXDC-SECBINFHSA-N
XLogP2.65
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136857235) is 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC[C@@H](C(F)(F)F)C3)nc21.
What is the InChIKey of 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WPNDABJBURRXDC-SECBINFHSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-14(2,3)23-11-10(7-19-23)12(24)21-13(20-11)22-6-4-5-9(8-22)15(16,17)18/h7,9H,4-6,8H2,1-3H3,(H,20,21,24)/t9-/m1/s1.
What are the key properties of 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 343.35 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136857235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).