3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid

C14H13N3O3 — CID 20867000

IUPAC3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)c2nccnc2C(=O)O)cc1
InChIInChI=1S/C14H13N3O3/c1-9-2-4-10(5-3-9)8-17-13(18)11-12(14(19)20)16-7-6-15-11/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySNPZZDVAOHYHGN-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.41
Rot. Bonds4

About 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid

3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 20867000) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID20867000
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)c2nccnc2C(=O)O)cc1
InChIInChI=1S/C14H13N3O3/c1-9-2-4-10(5-3-9)8-17-13(18)11-12(14(19)20)16-7-6-15-11/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySNPZZDVAOHYHGN-UHFFFAOYSA-N
XLogP1.41
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (CID 20867000) is 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is Cc1ccc(CNC(=O)c2nccnc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is SNPZZDVAOHYHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-2-4-10(5-3-9)8-17-13(18)11-12(14(19)20)16-7-6-15-11/h2-7H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 20867000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).