4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

C19H23N3O3 — CID 110120427

IUPAC4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCOCCN1CCC(Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C19H23N3O3/c1-25-9-8-22-7-6-14(13-22)10-17-11-21-18(12-20-17)15-2-4-16(5-3-15)19(23)24/h2-5,11-12,14H,6-10,13H2,1H3,(H,23,24)
InChIKeyFAXLNMKRYXIGDI-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.35
Rot. Bonds7

About 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 110120427) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID110120427
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCOCCN1CCC(Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C19H23N3O3/c1-25-9-8-22-7-6-14(13-22)10-17-11-21-18(12-20-17)15-2-4-16(5-3-15)19(23)24/h2-5,11-12,14H,6-10,13H2,1H3,(H,23,24)
InChIKeyFAXLNMKRYXIGDI-UHFFFAOYSA-N
XLogP2.35
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 124983560
4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 175660703
2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyridine
CID 110269242
3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120249
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
5-[5-[[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125013381
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(1-methylimidazol-2-yl)benzamide
CID 126448828
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 71880041
4-(1-ethylpyrazol-4-yl)-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 125445471
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
2-methoxy-1-[3-[[5-(1H-pyrazol-5-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110101383

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 110120427) is 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is COCCN1CCC(Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1.
What is the InChIKey of 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is FAXLNMKRYXIGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-9-8-22-7-6-14(13-22)10-17-11-21-18(12-20-17)15-2-4-16(5-3-15)19(23)24/h2-5,11-12,14H,6-10,13H2,1H3,(H,23,24).
What are the key properties of 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).