1-(4-methoxy-1-phenylbutyl)pyrazole

C14H18N2O — CID 89498117

IUPAC1-(4-methoxy-1-phenylbutyl)pyrazole
SMILESCOCCCC(c1ccccc1)n1cccn1
InChIInChI=1S/C14H18N2O/c1-17-12-5-9-14(16-11-6-10-15-16)13-7-3-2-4-8-13/h2-4,6-8,10-11,14H,5,9,12H2,1H3
InChIKeyNLQFQPUJGAPSLE-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.90
Rot. Bonds6

About 1-(4-methoxy-1-phenylbutyl)pyrazole

1-(4-methoxy-1-phenylbutyl)pyrazole (PubChem CID 89498117) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(4-methoxy-1-phenylbutyl)pyrazole.

Molecular Properties

Compound Name1-(4-methoxy-1-phenylbutyl)pyrazole
PubChem CID89498117
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-(4-methoxy-1-phenylbutyl)pyrazole
SMILESCOCCCC(c1ccccc1)n1cccn1
InChIInChI=1S/C14H18N2O/c1-17-12-5-9-14(16-11-6-10-15-16)13-7-3-2-4-8-13/h2-4,6-8,10-11,14H,5,9,12H2,1H3
InChIKeyNLQFQPUJGAPSLE-UHFFFAOYSA-N
XLogP2.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
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 1-(4-methoxy-1-phenylbutyl)pyrazole?
The IUPAC name of 1-(4-methoxy-1-phenylbutyl)pyrazole (CID 89498117) is 1-(4-methoxy-1-phenylbutyl)pyrazole.
What is the SMILES notation for 1-(4-methoxy-1-phenylbutyl)pyrazole?
The canonical SMILES for 1-(4-methoxy-1-phenylbutyl)pyrazole is COCCCC(c1ccccc1)n1cccn1.
What is the InChIKey of 1-(4-methoxy-1-phenylbutyl)pyrazole?
The InChIKey is NLQFQPUJGAPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-17-12-5-9-14(16-11-6-10-15-16)13-7-3-2-4-8-13/h2-4,6-8,10-11,14H,5,9,12H2,1H3.
What are the key properties of 1-(4-methoxy-1-phenylbutyl)pyrazole?
1-(4-methoxy-1-phenylbutyl)pyrazole has a molecular weight of 230.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1-phenylbutyl)pyrazole is sourced from PubChem (CID 89498117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).