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

C14H12F3N5O2 — CID 145200285

IUPAC6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(CO)nn2Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)8-3-1-7(2-4-8)5-22-11-10(9(6-23)21-22)12(24)20-13(18)19-11/h1-4,23H,5-6H2,(H3,18,19,20,24)
InChIKeyHBZMWKQWNRMWOW-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.26
Rot. Bonds3

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

6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 145200285) has the molecular formula C14H12F3N5O2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID145200285
Molecular FormulaC14H12F3N5O2
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(CO)nn2Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)8-3-1-7(2-4-8)5-22-11-10(9(6-23)21-22)12(24)20-13(18)19-11/h1-4,23H,5-6H2,(H3,18,19,20,24)
InChIKeyHBZMWKQWNRMWOW-UHFFFAOYSA-N
XLogP1.26
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145195018
cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145195085
1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145200362
3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875027
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312
4-methoxy-6-methyl-3-prop-1-en-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidine
CID 145194994
3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106725
1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 169223341
5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 87063251
ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145199329

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 145200285) is 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Nc1nc2c(c(CO)nn2Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HBZMWKQWNRMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2/c15-14(16,17)8-3-1-7(2-4-8)5-22-11-10(9(6-23)21-22)12(24)20-13(18)19-11/h1-4,23H,5-6H2,(H3,18,19,20,24).
What are the key properties of 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 339.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 145200285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).