3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C16H12F6N4O3 — CID 137067168

IUPAC3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(CO)nn([C@@H](CC(F)(F)F)c3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C16H12F6N4O3/c17-15(18,19)5-10(7-1-3-8(4-2-7)16(20,21)22)26-12-11(9(6-27)25-26)13(28)24-14(29)23-12/h1-4,10,27H,5-6H2,(H2,23,24,28,29)/t10-/m0/s1
InChIKeyDQJVASGYQDZQLT-JTQLQIEISA-N
MW422.29 g/mol
LogP2.47
Rot. Bonds4

About 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137067168) has the molecular formula C16H12F6N4O3 and a molecular weight of 422.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137067168
Molecular FormulaC16H12F6N4O3
Molecular Weight422.29 g/mol
Exact Mass422.08
IUPAC Name3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(CO)nn([C@@H](CC(F)(F)F)c3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C16H12F6N4O3/c17-15(18,19)5-10(7-1-3-8(4-2-7)16(20,21)22)26-12-11(9(6-27)25-26)13(28)24-14(29)23-12/h1-4,10,27H,5-6H2,(H2,23,24,28,29)/t10-/m0/s1
InChIKeyDQJVASGYQDZQLT-JTQLQIEISA-N
XLogP2.47
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567410
3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567411
3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135567412
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106450
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106839
PDE2 inhibitor 4
CID 137106900
3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 145967227
5-Amino-1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyrazole-4-carboxamide
CID 124109031
5-Acetamido-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109112
5-Amino-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
CID 124109364
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
CID 124109513
5-Acetamido-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109521

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137067168) is 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is O=c1[nH]c(=O)c2c(CO)nn([C@@H](CC(F)(F)F)c3ccc(C(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is DQJVASGYQDZQLT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12F6N4O3/c17-15(18,19)5-10(7-1-3-8(4-2-7)16(20,21)22)26-12-11(9(6-27)25-26)13(28)24-14(29)23-12/h1-4,10,27H,5-6H2,(H2,23,24,28,29)/t10-/m0/s1.
What are the key properties of 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 422.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137067168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).