3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde

C18H17F3N2O2 — CID 175286686

IUPAC3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde
SMILESCC(C)(O)c1ccc(C2=Cn3c(ccc3C(F)(F)F)C(C=O)N2)cc1
InChIInChI=1S/C18H17F3N2O2/c1-17(2,25)12-5-3-11(4-6-12)13-9-23-15(14(10-24)22-13)7-8-16(23)18(19,20)21/h3-10,14,22,25H,1-2H3
InChIKeyVASMRMOLAPAXFU-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.53
Rot. Bonds3

About 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde

3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde (PubChem CID 175286686) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde
PubChem CID175286686
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde
SMILESCC(C)(O)c1ccc(C2=Cn3c(ccc3C(F)(F)F)C(C=O)N2)cc1
InChIInChI=1S/C18H17F3N2O2/c1-17(2,25)12-5-3-11(4-6-12)13-9-23-15(14(10-24)22-13)7-8-16(23)18(19,20)21/h3-10,14,22,25H,1-2H3
InChIKeyVASMRMOLAPAXFU-UHFFFAOYSA-N
XLogP3.53
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
The IUPAC name of 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde (CID 175286686) is 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
The canonical SMILES for 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde is CC(C)(O)c1ccc(C2=Cn3c(ccc3C(F)(F)F)C(C=O)N2)cc1.
What is the InChIKey of 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
The InChIKey is VASMRMOLAPAXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-17(2,25)12-5-3-11(4-6-12)13-9-23-15(14(10-24)22-13)7-8-16(23)18(19,20)21/h3-10,14,22,25H,1-2H3.
What are the key properties of 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde has a molecular weight of 350.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde is sourced from PubChem (CID 175286686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).