1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone

C10H17N3O2 — CID 167159000

IUPAC1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C)c1NCCCCO
InChIInChI=1S/C10H17N3O2/c1-8(15)9-7-12-13(2)10(9)11-5-3-4-6-14/h7,11,14H,3-6H2,1-2H3
InChIKeyAAQYMSQVELTIBM-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.81
Rot. Bonds6

About 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone

1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone (PubChem CID 167159000) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone
PubChem CID167159000
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C)c1NCCCCO
InChIInChI=1S/C10H17N3O2/c1-8(15)9-7-12-13(2)10(9)11-5-3-4-6-14/h7,11,14H,3-6H2,1-2H3
InChIKeyAAQYMSQVELTIBM-UHFFFAOYSA-N
XLogP0.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone (CID 167159000) is 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone is CC(=O)c1cnn(C)c1NCCCCO.
What is the InChIKey of 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone?
The InChIKey is AAQYMSQVELTIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8(15)9-7-12-13(2)10(9)11-5-3-4-6-14/h7,11,14H,3-6H2,1-2H3.
What are the key properties of 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone?
1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone has a molecular weight of 211.26 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxybutylamino)-1-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 167159000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).