5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid

C17H19N3O2 — CID 77097061

IUPAC5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCC(c1cccc(-c2cnc(C(=O)O)cn2)c1)N1CCCC1
InChIInChI=1S/C17H19N3O2/c1-12(20-7-2-3-8-20)13-5-4-6-14(9-13)15-10-19-16(11-18-15)17(21)22/h4-6,9-12H,2-3,7-8H2,1H3,(H,21,22)
InChIKeyPAMMUKAHWIOPKM-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.00
Rot. Bonds4

About 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid

5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 77097061) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID77097061
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCC(c1cccc(-c2cnc(C(=O)O)cn2)c1)N1CCCC1
InChIInChI=1S/C17H19N3O2/c1-12(20-7-2-3-8-20)13-5-4-6-14(9-13)15-10-19-16(11-18-15)17(21)22/h4-6,9-12H,2-3,7-8H2,1H3,(H,21,22)
InChIKeyPAMMUKAHWIOPKM-UHFFFAOYSA-N
XLogP3.00
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid (CID 77097061) is 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid is CC(c1cccc(-c2cnc(C(=O)O)cn2)c1)N1CCCC1.
What is the InChIKey of 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is PAMMUKAHWIOPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12(20-7-2-3-8-20)13-5-4-6-14(9-13)15-10-19-16(11-18-15)17(21)22/h4-6,9-12H,2-3,7-8H2,1H3,(H,21,22).
What are the key properties of 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid?
5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 77097061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).