3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid

C16H14N4O3 — CID 2813124

IUPAC3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESN#CCCN(Cc1ccccc1)C(=O)c1nccnc1C(=O)O
InChIInChI=1S/C16H14N4O3/c17-7-4-10-20(11-12-5-2-1-3-6-12)15(21)13-14(16(22)23)19-9-8-18-13/h1-3,5-6,8-9H,4,10-11H2,(H,22,23)
InChIKeyLWSUBIFPPLUZDU-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.73
Rot. Bonds6

About 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid

3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 2813124) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID2813124
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESN#CCCN(Cc1ccccc1)C(=O)c1nccnc1C(=O)O
InChIInChI=1S/C16H14N4O3/c17-7-4-10-20(11-12-5-2-1-3-6-12)15(21)13-14(16(22)23)19-9-8-18-13/h1-3,5-6,8-9H,4,10-11H2,(H,22,23)
InChIKeyLWSUBIFPPLUZDU-UHFFFAOYSA-N
XLogP1.73
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid (CID 2813124) is 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid is N#CCCN(Cc1ccccc1)C(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is LWSUBIFPPLUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-7-4-10-20(11-12-5-2-1-3-6-12)15(21)13-14(16(22)23)19-9-8-18-13/h1-3,5-6,8-9H,4,10-11H2,(H,22,23).
What are the key properties of 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid?
3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-cyanoethyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 2813124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).