2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

C14H16F3N5O — CID 56706430

IUPAC2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESCc1nc(C(F)(F)F)nc(N2Cc3cnn(CCO)c3C2)c1C
InChIInChI=1S/C14H16F3N5O/c1-8-9(2)19-13(14(15,16)17)20-12(8)21-6-10-5-18-22(3-4-23)11(10)7-21/h5,23H,3-4,6-7H2,1-2H3
InChIKeyHBPVGIYYRXLSDQ-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.82
Rot. Bonds3

About 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (PubChem CID 56706430) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
PubChem CID56706430
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESCc1nc(C(F)(F)F)nc(N2Cc3cnn(CCO)c3C2)c1C
InChIInChI=1S/C14H16F3N5O/c1-8-9(2)19-13(14(15,16)17)20-12(8)21-6-10-5-18-22(3-4-23)11(10)7-21/h5,23H,3-4,6-7H2,1-2H3
InChIKeyHBPVGIYYRXLSDQ-UHFFFAOYSA-N
XLogP1.82
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (CID 56706430) is 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is Cc1nc(C(F)(F)F)nc(N2Cc3cnn(CCO)c3C2)c1C.
What is the InChIKey of 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The InChIKey is HBPVGIYYRXLSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-8-9(2)19-13(14(15,16)17)20-12(8)21-6-10-5-18-22(3-4-23)11(10)7-21/h5,23H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol has a molecular weight of 327.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is sourced from PubChem (CID 56706430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).