5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid

C20H20N2O4 — CID 42779321

IUPAC5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid
SMILESCOc1cccc(C2c3cccn3CCN2Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C20H20N2O4/c1-25-15-5-2-4-14(12-15)19-17-6-3-9-21(17)10-11-22(19)13-16-7-8-18(26-16)20(23)24/h2-9,12,19H,10-11,13H2,1H3,(H,23,24)
InChIKeyXEXCWOSCYOJFTQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.39
Rot. Bonds5

About 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid

5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 42779321) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid
PubChem CID42779321
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid
SMILESCOc1cccc(C2c3cccn3CCN2Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C20H20N2O4/c1-25-15-5-2-4-14(12-15)19-17-6-3-9-21(17)10-11-22(19)13-16-7-8-18(26-16)20(23)24/h2-9,12,19H,10-11,13H2,1H3,(H,23,24)
InChIKeyXEXCWOSCYOJFTQ-UHFFFAOYSA-N
XLogP3.39
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-propylfuran-2-carboxamide
CID 42812524
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
N-(2-methoxyethyl)-2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 42669684
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
[5-[[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42813952
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
1-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]nonan-1-one
CID 4057626
N-[2-(dimethylamino)ethyl]-5-[[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxamide
CID 42798273
(1S)-1-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232304
N-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 5204845

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid (CID 42779321) is 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid is COc1cccc(C2c3cccn3CCN2Cc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid?
The InChIKey is XEXCWOSCYOJFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-15-5-2-4-14(12-15)19-17-6-3-9-21(17)10-11-22(19)13-16-7-8-18(26-16)20(23)24/h2-9,12,19H,10-11,13H2,1H3,(H,23,24).
What are the key properties of 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid?
5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 42779321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).