1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H14F4N4O2 — CID 137106839

IUPAC1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2[C@@H](C)c2ccc(C(F)(F)F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H14F4N4O2/c1-7(9-3-4-10(11(17)5-9)16(18,19)20)24-14-13(12(6-25)23-24)15(26)22-8(2)21-14/h3-5,7,25H,6H2,1-2H3,(H,21,22,26)/t7-/m0/s1
InChIKeyAUFVSAPDUDVYEL-ZETCQYMHSA-N
MW370.31 g/mol
LogP2.69
Rot. Bonds3

About 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106839) has the molecular formula C16H14F4N4O2 and a molecular weight of 370.31 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106839
Molecular FormulaC16H14F4N4O2
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Name1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2[C@@H](C)c2ccc(C(F)(F)F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H14F4N4O2/c1-7(9-3-4-10(11(17)5-9)16(18,19)20)24-14-13(12(6-25)23-24)15(26)22-8(2)21-14/h3-5,7,25H,6H2,1-2H3,(H,21,22,26)/t7-/m0/s1
InChIKeyAUFVSAPDUDVYEL-ZETCQYMHSA-N
XLogP2.69
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106839) is 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CO)nn2[C@@H](C)c2ccc(C(F)(F)F)c(F)c2)c(=O)[nH]1.
What is the InChIKey of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AUFVSAPDUDVYEL-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H14F4N4O2/c1-7(9-3-4-10(11(17)5-9)16(18,19)20)24-14-13(12(6-25)23-24)15(26)22-8(2)21-14/h3-5,7,25H,6H2,1-2H3,(H,21,22,26)/t7-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 370.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).