3-hexyl-4,5-dihydro-1H-pyrazol-5-ol

C9H18N2O — CID 175212562

IUPAC3-hexyl-4,5-dihydro-1H-pyrazol-5-ol
SMILESCCCCCCC1=NNC(O)C1
InChIInChI=1S/C9H18N2O/c1-2-3-4-5-6-8-7-9(12)11-10-8/h9,11-12H,2-7H2,1H3
InChIKeyZQNJXKGMLAGDOY-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.62
Rot. Bonds5

About 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol

3-hexyl-4,5-dihydro-1H-pyrazol-5-ol (PubChem CID 175212562) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol.

Molecular Properties

Compound Name3-hexyl-4,5-dihydro-1H-pyrazol-5-ol
PubChem CID175212562
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-hexyl-4,5-dihydro-1H-pyrazol-5-ol
SMILESCCCCCCC1=NNC(O)C1
InChIInChI=1S/C9H18N2O/c1-2-3-4-5-6-8-7-9(12)11-10-8/h9,11-12H,2-7H2,1H3
InChIKeyZQNJXKGMLAGDOY-UHFFFAOYSA-N
XLogP1.62
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol?
The IUPAC name of 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol (CID 175212562) is 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol.
What is the SMILES notation for 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol?
The canonical SMILES for 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol is CCCCCCC1=NNC(O)C1.
What is the InChIKey of 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol?
The InChIKey is ZQNJXKGMLAGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-3-4-5-6-8-7-9(12)11-10-8/h9,11-12H,2-7H2,1H3.
What are the key properties of 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol?
3-hexyl-4,5-dihydro-1H-pyrazol-5-ol has a molecular weight of 170.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4,5-dihydro-1H-pyrazol-5-ol is sourced from PubChem (CID 175212562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).