3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid

C17H16N2O5 — CID 159253454

IUPAC3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid
SMILESO=C(O)CCCc1ccc(CC(=O)c2nccnc2C(=O)O)cc1
InChIInChI=1S/C17H16N2O5/c20-13(15-16(17(23)24)19-9-8-18-15)10-12-6-4-11(5-7-12)2-1-3-14(21)22/h4-9H,1-3,10H2,(H,21,22)(H,23,24)
InChIKeySGNLKVMHYVSDIH-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.01
Rot. Bonds8

About 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid

3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid (PubChem CID 159253454) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid
PubChem CID159253454
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid
SMILESO=C(O)CCCc1ccc(CC(=O)c2nccnc2C(=O)O)cc1
InChIInChI=1S/C17H16N2O5/c20-13(15-16(17(23)24)19-9-8-18-15)10-12-6-4-11(5-7-12)2-1-3-14(21)22/h4-9H,1-3,10H2,(H,21,22)(H,23,24)
InChIKeySGNLKVMHYVSDIH-UHFFFAOYSA-N
XLogP2.01
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid
CID 159253452
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285
6-pyridin-4-ylhexanoic acid
CID 12904562
4-(6-iodo-3-pyridinyl)butanoic acid
CID 134406109
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
4-(4-isocyanophenyl)butanoic acid
CID 58502572
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
3-[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 39310617
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid (CID 159253454) is 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid is O=C(O)CCCc1ccc(CC(=O)c2nccnc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid?
The InChIKey is SGNLKVMHYVSDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-13(15-16(17(23)24)19-9-8-18-15)10-12-6-4-11(5-7-12)2-1-3-14(21)22/h4-9H,1-3,10H2,(H,21,22)(H,23,24).
What are the key properties of 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid?
3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 159253454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).