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

C16H17N3O3 — CID 120684737

IUPAC5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(NC(=O)c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-3-4-11-5-7-12(8-6-11)19-15(20)13-9-18-14(10-17-13)16(21)22/h5-10H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyUUSVEPQYMMCRGL-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.77
Rot. Bonds6

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

5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120684737) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120684737
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCCCc1ccc(NC(=O)c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-3-4-11-5-7-12(8-6-11)19-15(20)13-9-18-14(10-17-13)16(21)22/h5-10H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyUUSVEPQYMMCRGL-UHFFFAOYSA-N
XLogP2.77
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-butylphenyl)-5-chloropyrazine-2-carboxamide
CID 103803190
N-(4-butylphenyl)-5-hydrazinylpyridine-2-carboxamide
CID 104642627
5-bromo-N-(4-pentylphenyl)pyridine-2-carboxamide
CID 63524951
5-(4-butylphenyl)pyrazine-2-carboxylic acid
CID 15919161
4-[(5-butylpyridine-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 172619009
5-[(4-tert-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684723
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
5-(4-propylanilino)pyrazine-2-carboxylic acid
CID 107372323
N-(4-methoxyphenyl)-5-pentylpyridine-2-carboxamide;hydrochloride
CID 172619079
2-hydroxy-4-[(5-pentylpyridine-2-carbonyl)amino]benzoic acid;hydrochloride
CID 172618946

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid (CID 120684737) is 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid is CCCCc1ccc(NC(=O)c2cnc(C(=O)O)cn2)cc1.
What is the InChIKey of 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is UUSVEPQYMMCRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-3-4-11-5-7-12(8-6-11)19-15(20)13-9-18-14(10-17-13)16(21)22/h5-10H,2-4H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid?
5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120684737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).