5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C18H18F3N5O2 — CID 146222123

IUPAC5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(C(F)(F)F)cc3)c2ncn1CC1(O)CCNCC1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)12-1-3-13(4-2-12)26-15-14(9-24-26)16(27)25(11-23-15)10-17(28)5-7-22-8-6-17/h1-4,9,11,22,28H,5-8,10H2
InChIKeyWSHGXIFGKQGUTN-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.72
Rot. Bonds3

About 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146222123) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146222123
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(C(F)(F)F)cc3)c2ncn1CC1(O)CCNCC1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)12-1-3-13(4-2-12)26-15-14(9-24-26)16(27)25(11-23-15)10-17(28)5-7-22-8-6-17/h1-4,9,11,22,28H,5-8,10H2
InChIKeyWSHGXIFGKQGUTN-UHFFFAOYSA-N
XLogP1.72
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 146222123) is 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(C(F)(F)F)cc3)c2ncn1CC1(O)CCNCC1.
What is the InChIKey of 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WSHGXIFGKQGUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)12-1-3-13(4-2-12)26-15-14(9-24-26)16(27)25(11-23-15)10-17(28)5-7-22-8-6-17/h1-4,9,11,22,28H,5-8,10H2.
What are the key properties of 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 393.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146222123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).