7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde

C16H13F3N2O2 — CID 134463471

IUPAC7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde
SMILESCc1cn2c(c1C=O)C(=O)N(c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C16H13F3N2O2/c1-10-8-20-6-7-21(15(23)14(20)13(10)9-22)12-4-2-11(3-5-12)16(17,18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyXERRJWKNPWSYJS-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.29
Rot. Bonds2

About 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde

7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde (PubChem CID 134463471) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde.

Molecular Properties

Compound Name7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde
PubChem CID134463471
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde
SMILESCc1cn2c(c1C=O)C(=O)N(c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C16H13F3N2O2/c1-10-8-20-6-7-21(15(23)14(20)13(10)9-22)12-4-2-11(3-5-12)16(17,18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyXERRJWKNPWSYJS-UHFFFAOYSA-N
XLogP3.29
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 174163488
3-ethenyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 151512180
2-(methylamino)-1-[3-(methylamino)phenyl]ethanone;1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde
CID 142336847
3-methylidene-1-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 125489925
3-[3-[(Z)-prop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 163633411
1-oxo-N-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 134463452
3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 141117890
4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 170712949
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 142336780
1-[4-(trifluoromethyl)phenyl]azepan-2-one
CID 154102957
6-fluoro-1-oxo-N-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 134463396

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde?
The IUPAC name of 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde (CID 134463471) is 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde.
What is the SMILES notation for 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde?
The canonical SMILES for 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde is Cc1cn2c(c1C=O)C(=O)N(c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde?
The InChIKey is XERRJWKNPWSYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-10-8-20-6-7-21(15(23)14(20)13(10)9-22)12-4-2-11(3-5-12)16(17,18)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde?
7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde has a molecular weight of 322.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde is sourced from PubChem (CID 134463471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).