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

C16H21F3N4O2 — CID 137106885

IUPAC3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2[C@@H](C)C2CCC(C(F)(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C16H21F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h8,10-11,24H,3-7H2,1-2H3,(H,20,21,25)/t8-,10?,11?/m0/s1
InChIKeyNDIWNOFEXVJHLJ-PUSIOWJLSA-N
MW358.36 g/mol
LogP2.85
Rot. Bonds3

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

3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106885) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106885
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2[C@@H](C)C2CCC(C(F)(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C16H21F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h8,10-11,24H,3-7H2,1-2H3,(H,20,21,25)/t8-,10?,11?/m0/s1
InChIKeyNDIWNOFEXVJHLJ-PUSIOWJLSA-N
XLogP2.85
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[cyclopropyl-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145195205
1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106528
3-(hydroxymethyl)-6-methyl-1-[(1R)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106833
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106641
1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067288
1-[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106782
1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067207
1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-[(R)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 162203605
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106885) is 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CO)nn2[C@@H](C)C2CCC(C(F)(F)F)CC2)c(=O)[nH]1.
What is the InChIKey of 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NDIWNOFEXVJHLJ-PUSIOWJLSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h8,10-11,24H,3-7H2,1-2H3,(H,20,21,25)/t8-,10?,11?/m0/s1.
What are the key properties of 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 358.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).