3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid

C13H19N3O2 — CID 114136465

IUPAC3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCCCC1CCCC1
InChIInChI=1S/C13H19N3O2/c17-13(18)11-12(16-9-8-14-11)15-7-3-6-10-4-1-2-5-10/h8-10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyKTTLGUUHJKNAND-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.56
Rot. Bonds6

About 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid

3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid (PubChem CID 114136465) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid
PubChem CID114136465
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCCCC1CCCC1
InChIInChI=1S/C13H19N3O2/c17-13(18)11-12(16-9-8-14-11)15-7-3-6-10-4-1-2-5-10/h8-10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyKTTLGUUHJKNAND-UHFFFAOYSA-N
XLogP2.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid (CID 114136465) is 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCCCC1CCCC1.
What is the InChIKey of 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid?
The InChIKey is KTTLGUUHJKNAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-13(18)11-12(16-9-8-14-11)15-7-3-6-10-4-1-2-5-10/h8-10H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid?
3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylpropylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 114136465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).