5-hexoxy-1H-pyrazole

C9H16N2O — CID 54438778

IUPAC5-hexoxy-1H-pyrazole
SMILESCCCCCCOc1ccn[nH]1
InChIInChI=1S/C9H16N2O/c1-2-3-4-5-8-12-9-6-7-10-11-9/h6-7H,2-5,8H2,1H3,(H,10,11)
InChIKeyNPIZKQXQPISMKX-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.37
Rot. Bonds6

About 5-hexoxy-1H-pyrazole

5-hexoxy-1H-pyrazole (PubChem CID 54438778) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-hexoxy-1H-pyrazole.

Molecular Properties

Compound Name5-hexoxy-1H-pyrazole
PubChem CID54438778
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name5-hexoxy-1H-pyrazole
SMILESCCCCCCOc1ccn[nH]1
InChIInChI=1S/C9H16N2O/c1-2-3-4-5-8-12-9-6-7-10-11-9/h6-7H,2-5,8H2,1H3,(H,10,11)
InChIKeyNPIZKQXQPISMKX-UHFFFAOYSA-N
XLogP2.37
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-hexoxy-1H-pyrazole?
The IUPAC name of 5-hexoxy-1H-pyrazole (CID 54438778) is 5-hexoxy-1H-pyrazole.
What is the SMILES notation for 5-hexoxy-1H-pyrazole?
The canonical SMILES for 5-hexoxy-1H-pyrazole is CCCCCCOc1ccn[nH]1.
What is the InChIKey of 5-hexoxy-1H-pyrazole?
The InChIKey is NPIZKQXQPISMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-3-4-5-8-12-9-6-7-10-11-9/h6-7H,2-5,8H2,1H3,(H,10,11).
What are the key properties of 5-hexoxy-1H-pyrazole?
5-hexoxy-1H-pyrazole has a molecular weight of 168.24 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-1H-pyrazole is sourced from PubChem (CID 54438778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).