5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid

C17H19N3O3 — CID 120689147

IUPAC5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(N(C)C(=O)c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H19N3O3/c1-3-4-5-12-6-8-13(9-7-12)20(2)16(21)14-10-19-15(11-18-14)17(22)23/h6-11H,3-5H2,1-2H3,(H,22,23)
InChIKeyGFNAQCBDDYPJAD-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.79
Rot. Bonds6

About 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid

5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120689147) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID120689147
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(N(C)C(=O)c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H19N3O3/c1-3-4-5-12-6-8-13(9-7-12)20(2)16(21)14-10-19-15(11-18-14)17(22)23/h6-11H,3-5H2,1-2H3,(H,22,23)
InChIKeyGFNAQCBDDYPJAD-UHFFFAOYSA-N
XLogP2.79
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)pyrazine-2-carboxamide
CID 746705
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2431502
N-(4-butylphenyl)-2-pyrazinecarboxamide
CID 2852872
5-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpyrazine-2-carboxamide
CID 25163734
N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 841635
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2365500
5-methyl-N-(4-propan-2-ylphenyl)-2-pyrazinecarboxamide
CID 2383452
[2-[Benzyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2344671
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2363968
3-[Benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid
CID 2813124
3-[(3,4-Dimethylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 9551281
(E)-1-(5-butylpyrazin-2-yl)-3-(4-dimethylaminophenyl)prop-2-en-1-one
CID 6474722

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid (CID 120689147) is 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid is CCCCc1ccc(N(C)C(=O)c2cnc(C(=O)O)cn2)cc1.
What is the InChIKey of 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is GFNAQCBDDYPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-4-5-12-6-8-13(9-7-12)20(2)16(21)14-10-19-15(11-18-14)17(22)23/h6-11H,3-5H2,1-2H3,(H,22,23).
What are the key properties of 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid?
5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylphenyl)-methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120689147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).