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

C9H13N3O3 — CID 61393515

IUPAC6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccn[nH]1
InChIInChI=1S/C9H13N3O3/c13-8(3-1-2-4-9(14)15)11-7-5-6-10-12-7/h5-6H,1-4H2,(H,14,15)(H2,10,11,12,13)
InChIKeyGTLFXCCNXRFJSF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.99
Rot. Bonds6

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

6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid (PubChem CID 61393515) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid
PubChem CID61393515
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccn[nH]1
InChIInChI=1S/C9H13N3O3/c13-8(3-1-2-4-9(14)15)11-7-5-6-10-12-7/h5-6H,1-4H2,(H,14,15)(H2,10,11,12,13)
InChIKeyGTLFXCCNXRFJSF-UHFFFAOYSA-N
XLogP0.99
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.99
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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Related Compounds

Ethyl 4-((1h-pyrazol-3-yl)amino)-4-oxobutanoate
CID 61393833
1-fluoro-N-(1H-pyrazol-5-yl)cyclobutane-1-carboxamide
CID 130771020
6-(1H-pyrazol-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17026160
4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid
CID 3613929
3-oxo-N-(1H-pyrazol-5-yl)nonanamide
CID 10130928
N-(1H-pyrazol-5-yl)hexanamide
CID 20453855
N-(1H-pyrazol-5-yl)pentanamide
CID 20453870
5-[methyl(1H-pyrazol-5-yl)amino]-5-oxopentanoic acid
CID 21939543
N-(1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 61393143
N-(1H-pyrazol-5-yl)butanamide
CID 61393165
6-(5-Aminopyrazol-1-yl)hexanoic acid
CID 67377797
(2S)-2-amino-6-(1-aminoethylideneamino)-N-(1H-pyrazol-5-yl)hexanamide;hydrate
CID 67687739

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid (CID 61393515) is 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid is O=C(O)CCCCC(=O)Nc1ccn[nH]1.
What is the InChIKey of 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid?
The InChIKey is GTLFXCCNXRFJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-8(3-1-2-4-9(14)15)11-7-5-6-10-12-7/h5-6H,1-4H2,(H,14,15)(H2,10,11,12,13).
What are the key properties of 6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid?
6-oxo-6-(1H-pyrazol-5-ylamino)hexanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.99, 6 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-ylamino)hexanoic acid is sourced from PubChem (CID 61393515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).