3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid

C13H8ClN3O5 — CID 53270975

IUPAC3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2nccnc2C(=O)O)ccc1Cl
InChIInChI=1S/C13H8ClN3O5/c14-8-2-1-6(5-7(8)12(19)20)17-11(18)9-10(13(21)22)16-4-3-15-9/h1-5H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJIPMDGHUVHDGOQ-UHFFFAOYSA-N
MW321.68 g/mol
LogP1.78
Rot. Bonds4

About 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid

3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 53270975) has the molecular formula C13H8ClN3O5 and a molecular weight of 321.68 g/mol. Its IUPAC name is 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID53270975
Molecular FormulaC13H8ClN3O5
Molecular Weight321.68 g/mol
Exact Mass321.02
IUPAC Name3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2nccnc2C(=O)O)ccc1Cl
InChIInChI=1S/C13H8ClN3O5/c14-8-2-1-6(5-7(8)12(19)20)17-11(18)9-10(13(21)22)16-4-3-15-9/h1-5H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJIPMDGHUVHDGOQ-UHFFFAOYSA-N
XLogP1.78
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-carbamoyl-3-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 56762366
2-[(3,4-dichlorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270655
3-[(6-chloro-3-pyridinyl)carbamoyl]pyrazine-2-carboxylic acid
CID 39353282
3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 56762340
3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide
CID 163331656
2-chloro-5-[(2,5-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 114917869
2-chloro-5-[(5-chloropyrazine-2-carbonyl)amino]benzoic acid
CID 107371455
3-[(5-carboxy-2-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270981
3-[(3-hydroxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 739737
3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 39044412
3-[(3-carboxypyrazine-2-carbonyl)amino]phenolate
CID 54684810
3-[(6-acetamido-3-pyridinyl)carbamoyl]pyrazine-2-carboxylic acid
CID 2813206

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid (CID 53270975) is 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1cc(NC(=O)c2nccnc2C(=O)O)ccc1Cl.
What is the InChIKey of 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is JIPMDGHUVHDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O5/c14-8-2-1-6(5-7(8)12(19)20)17-11(18)9-10(13(21)22)16-4-3-15-9/h1-5H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 321.68 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 53270975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).