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

C18H18F2N2O2 — CID 174734730

IUPAC6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde
SMILESCC(C)(O)c1ccc(C2=Cn3c(C(F)F)ccc3C(C=O)N2)cc1
InChIInChI=1S/C18H18F2N2O2/c1-18(2,24)12-5-3-11(4-6-12)13-9-22-15(14(10-23)21-13)7-8-16(22)17(19)20/h3-10,14,17,21,24H,1-2H3
InChIKeyZUKVUBPASLDVIX-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.45
Rot. Bonds4

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

6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde (PubChem CID 174734730) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde
PubChem CID174734730
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde
SMILESCC(C)(O)c1ccc(C2=Cn3c(C(F)F)ccc3C(C=O)N2)cc1
InChIInChI=1S/C18H18F2N2O2/c1-18(2,24)12-5-3-11(4-6-12)13-9-22-15(14(10-23)21-13)7-8-16(22)17(19)20/h3-10,14,17,21,24H,1-2H3
InChIKeyZUKVUBPASLDVIX-UHFFFAOYSA-N
XLogP3.45
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.45
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 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
The IUPAC name of 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde (CID 174734730) is 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde.
What is the SMILES notation for 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
The canonical SMILES for 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde is CC(C)(O)c1ccc(C2=Cn3c(C(F)F)ccc3C(C=O)N2)cc1.
What is the InChIKey of 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
The InChIKey is ZUKVUBPASLDVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-18(2,24)12-5-3-11(4-6-12)13-9-22-15(14(10-23)21-13)7-8-16(22)17(19)20/h3-10,14,17,21,24H,1-2H3.
What are the key properties of 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde?
6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde has a molecular weight of 332.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-1,2-dihydropyrrolo[1,2-a]pyrazine-1-carbaldehyde is sourced from PubChem (CID 174734730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).