1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C15H15F7N4O3 — CID 138375152

IUPAC1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(OC(F)(F)F)cc1F)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C15H15F7N4O3/c1-5(7-3-2-6(4-8(7)16)29-15(20,21)22)26-11-9(10(25-26)14(17,18)19)12(27)24-13(28)23-11/h2-5,9-11,13,23,25,28H,1H3,(H,24,27)
InChIKeyBBHXASXJNLQSSA-UHFFFAOYSA-N
MW432.30 g/mol
LogP1.47
Rot. Bonds3

About 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375152) has the molecular formula C15H15F7N4O3 and a molecular weight of 432.30 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375152
Molecular FormulaC15H15F7N4O3
Molecular Weight432.30 g/mol
Exact Mass432.10
IUPAC Name1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(OC(F)(F)F)cc1F)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C15H15F7N4O3/c1-5(7-3-2-6(4-8(7)16)29-15(20,21)22)26-11-9(10(25-26)14(17,18)19)12(27)24-13(28)23-11/h2-5,9-11,13,23,25,28H,1H3,(H,24,27)
InChIKeyBBHXASXJNLQSSA-UHFFFAOYSA-N
XLogP1.47
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375154
6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375168
1-[1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]ethanol
CID 111510943
4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026636
1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375175
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111807497
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901845
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 8661615

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375152) is 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(c1ccc(OC(F)(F)F)cc1F)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21.
What is the InChIKey of 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is BBHXASXJNLQSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7N4O3/c1-5(7-3-2-6(4-8(7)16)29-15(20,21)22)26-11-9(10(25-26)14(17,18)19)12(27)24-13(28)23-11/h2-5,9-11,13,23,25,28H,1H3,(H,24,27).
What are the key properties of 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 432.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).