1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C37H36F6N8O3 — CID 137122958

IUPAC1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2c1cnn2C1CCCC1.O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCCCC1
InChIInChI=1S/C19H19F3N4O2.C18H17F3N4O/c20-19(21,22)28-15-9-5-4-6-12(15)10-16-24-17-14(18(27)25-16)11-23-26(17)13-7-2-1-3-8-13;19-18(20,21)12-5-3-4-11(8-12)9-15-23-16-14(17(26)24-15)10-22-25(16)13-6-1-2-7-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,24,25,27);3-5,8,10,13H,1-2,6-7,9H2,(H,23,24,26)
InChIKeyJCEYNOJENRFXCW-UHFFFAOYSA-N
MW754.74 g/mol
LogP7.96
Rot. Bonds7

About 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137122958) has the molecular formula C37H36F6N8O3 and a molecular weight of 754.74 g/mol. Its IUPAC name is 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137122958
Molecular FormulaC37H36F6N8O3
Molecular Weight754.74 g/mol
Exact Mass754.28
IUPAC Name1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2c1cnn2C1CCCC1.O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCCCC1
InChIInChI=1S/C19H19F3N4O2.C18H17F3N4O/c20-19(21,22)28-15-9-5-4-6-12(15)10-16-24-17-14(18(27)25-16)11-23-26(17)13-7-2-1-3-8-13;19-18(20,21)12-5-3-4-11(8-12)9-15-23-16-14(17(26)24-15)10-22-25(16)13-6-1-2-7-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,24,25,27);3-5,8,10,13H,1-2,6-7,9H2,(H,23,24,26)
InChIKeyJCEYNOJENRFXCW-UHFFFAOYSA-N
XLogP7.96
TPSA136.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

1-cyclopentyl-6-[(1R)-1-[(3R)-3-(2-methoxyphenyl)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137292502
7-(difluoromethyl)-N-[2-(2-methoxyphenyl)ethyl]-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153031
10-Fluoro-14-oxa-2,19,23,24,27-pentazapentacyclo[19.5.2.02,6.08,13.024,28]octacosa-1(27),8(13),9,11,21(28),22,25-heptaen-20-one
CID 130325549
1-cyclopentyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135787866
N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]acetamide
CID 135862969
1-(4-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135884587
1-(3-fluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135884603
1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135884611
tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 135908575
1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135908627
1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135908648
1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136057537

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137122958) is 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2c1cnn2C1CCCC1.O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JCEYNOJENRFXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2.C18H17F3N4O/c20-19(21,22)28-15-9-5-4-6-12(15)10-16-24-17-14(18(27)25-16)11-23-26(17)13-7-2-1-3-8-13;19-18(20,21)12-5-3-4-11(8-12)9-15-23-16-14(17(26)24-15)10-22-25(16)13-6-1-2-7-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,24,25,27);3-5,8,10,13H,1-2,6-7,9H2,(H,23,24,26).
What are the key properties of 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 754.74 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137122958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).