1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C12H13F3N4O — CID 137295990

IUPAC1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(C(F)(F)F)nn2C1CCCCC1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)9-8-10(16-6-17-11(8)20)19(18-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,16,17,20)
InChIKeyMDVHCTIGTJBZFO-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.64
Rot. Bonds1

About 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137295990) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137295990
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(C(F)(F)F)nn2C1CCCCC1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)9-8-10(16-6-17-11(8)20)19(18-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,16,17,20)
InChIKeyMDVHCTIGTJBZFO-UHFFFAOYSA-N
XLogP2.64
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 135415516
5-Amino-1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 19432842
3-(Difluoromethyl)-1-methyl-5-(4-methylpiperidin-1-yl)pyrazole-4-carboxamide
CID 66901616
4-[5-Amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 91367214
1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135704752
1-tert-butyl-3-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 136348768
2-tert-butyl-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136355370
2-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136428059
5-Amino-1-piperidin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 145463398
2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide
CID 162597683
1-(2,2-Difluoroethyl)-3,5-dimethyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 168208197
1-(2,2-Difluoroethyl)-6-ethyl-3,5-dimethylpyrazolo[5,4-d]pyrimidin-4-one
CID 168209932

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137295990) is 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(C(F)(F)F)nn2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MDVHCTIGTJBZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)9-8-10(16-6-17-11(8)20)19(18-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,16,17,20).
What are the key properties of 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 286.26 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137295990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).