1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole

C15H19FN2O — CID 2267340

IUPAC1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCCCOc2ccccc2F)n1
InChIInChI=1S/C15H19FN2O/c1-12-11-13(2)18(17-12)9-5-6-10-19-15-8-4-3-7-14(15)16/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyPWRWRGIYFWTSQD-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole

1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole (PubChem CID 2267340) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole
PubChem CID2267340
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCCCOc2ccccc2F)n1
InChIInChI=1S/C15H19FN2O/c1-12-11-13(2)18(17-12)9-5-6-10-19-15-8-4-3-7-14(15)16/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyPWRWRGIYFWTSQD-UHFFFAOYSA-N
XLogP3.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.50
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-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole (CID 2267340) is 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole is Cc1cc(C)n(CCCCOc2ccccc2F)n1.
What is the InChIKey of 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole?
The InChIKey is PWRWRGIYFWTSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-12-11-13(2)18(17-12)9-5-6-10-19-15-8-4-3-7-14(15)16/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole?
1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole has a molecular weight of 262.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenoxy)butyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 2267340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).