6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid

C10H15N3O3 — CID 61286078

IUPAC6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccn[nH]1
InChIInChI=1S/C10H15N3O3/c14-9(3-1-2-4-10(15)16)11-7-8-5-6-12-13-8/h5-6H,1-4,7H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyNACAAEYXDAXJBB-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.67
Rot. Bonds7

About 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid

6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid (PubChem CID 61286078) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid
PubChem CID61286078
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccn[nH]1
InChIInChI=1S/C10H15N3O3/c14-9(3-1-2-4-10(15)16)11-7-8-5-6-12-13-8/h5-6H,1-4,7H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyNACAAEYXDAXJBB-UHFFFAOYSA-N
XLogP0.67
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid (CID 61286078) is 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid is O=C(O)CCCCC(=O)NCc1ccn[nH]1.
What is the InChIKey of 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid?
The InChIKey is NACAAEYXDAXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c14-9(3-1-2-4-10(15)16)11-7-8-5-6-12-13-8/h5-6H,1-4,7H2,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid?
6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid is sourced from PubChem (CID 61286078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).