6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid

C12H19N3O3 — CID 28788677

IUPAC6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1cccn1
InChIInChI=1S/C12H19N3O3/c16-11(6-10-15-9-4-8-14-15)13-7-3-1-2-5-12(17)18/h4,8-9H,1-3,5-7,10H2,(H,13,16)(H,17,18)
InChIKeySYFTWUBJSWUJMG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.03
Rot. Bonds9

About 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid

6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid (PubChem CID 28788677) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
PubChem CID28788677
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1cccn1
InChIInChI=1S/C12H19N3O3/c16-11(6-10-15-9-4-8-14-15)13-7-3-1-2-5-12(17)18/h4,8-9H,1-3,5-7,10H2,(H,13,16)(H,17,18)
InChIKeySYFTWUBJSWUJMG-UHFFFAOYSA-N
XLogP1.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.03
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 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid?
The IUPAC name of 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid (CID 28788677) is 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid.
What is the SMILES notation for 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid?
The canonical SMILES for 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid is O=C(O)CCCCCNC(=O)CCn1cccn1.
What is the InChIKey of 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid?
The InChIKey is SYFTWUBJSWUJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c16-11(6-10-15-9-4-8-14-15)13-7-3-1-2-5-12(17)18/h4,8-9H,1-3,5-7,10H2,(H,13,16)(H,17,18).
What are the key properties of 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid?
6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pyrazol-1-ylpropanoylamino)hexanoic acid is sourced from PubChem (CID 28788677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).