5-(4-butylphenyl)pyrazine-2-carboxylic acid

C15H16N2O2 — CID 15919161

IUPAC5-(4-butylphenyl)pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(-c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C15H16N2O2/c1-2-3-4-11-5-7-12(8-6-11)13-9-17-14(10-16-13)15(18)19/h5-10H,2-4H2,1H3,(H,18,19)
InChIKeyUMZZXPPQBCLPQS-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.18
Rot. Bonds5

About 5-(4-butylphenyl)pyrazine-2-carboxylic acid

5-(4-butylphenyl)pyrazine-2-carboxylic acid (PubChem CID 15919161) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 5-(4-butylphenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-butylphenyl)pyrazine-2-carboxylic acid
PubChem CID15919161
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name5-(4-butylphenyl)pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(-c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C15H16N2O2/c1-2-3-4-11-5-7-12(8-6-11)13-9-17-14(10-16-13)15(18)19/h5-10H,2-4H2,1H3,(H,18,19)
InChIKeyUMZZXPPQBCLPQS-UHFFFAOYSA-N
XLogP3.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
CID 19859102
5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684737
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
CID 19859311
(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
CID 19859590
(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
CID 19859773
5-(4-chlorophenyl)pyrazine-2-carboxylic acid
CID 82389581
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
3-[4-(5-butyl-2-pyridinyl)phenyl]propanal
CID 19867343

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(4-butylphenyl)pyrazine-2-carboxylic acid (CID 15919161) is 5-(4-butylphenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(4-butylphenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(4-butylphenyl)pyrazine-2-carboxylic acid is CCCCc1ccc(-c2cnc(C(=O)O)cn2)cc1.
What is the InChIKey of 5-(4-butylphenyl)pyrazine-2-carboxylic acid?
The InChIKey is UMZZXPPQBCLPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-3-4-11-5-7-12(8-6-11)13-9-17-14(10-16-13)15(18)19/h5-10H,2-4H2,1H3,(H,18,19).
What are the key properties of 5-(4-butylphenyl)pyrazine-2-carboxylic acid?
5-(4-butylphenyl)pyrazine-2-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 15919161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).