5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole

C21H23FN2O — CID 59281265

IUPAC5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole
SMILESCc1cc(-c2ccc(F)cc2)n(CCCCOCc2ccccc2)n1
InChIInChI=1S/C21H23FN2O/c1-17-15-21(19-9-11-20(22)12-10-19)24(23-17)13-5-6-14-25-16-18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3
InChIKeyDVHADVSTSFOEPL-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.99
Rot. Bonds8

About 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole

5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole (PubChem CID 59281265) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole
PubChem CID59281265
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole
SMILESCc1cc(-c2ccc(F)cc2)n(CCCCOCc2ccccc2)n1
InChIInChI=1S/C21H23FN2O/c1-17-15-21(19-9-11-20(22)12-10-19)24(23-17)13-5-6-14-25-16-18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3
InChIKeyDVHADVSTSFOEPL-UHFFFAOYSA-N
XLogP4.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.99
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 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
The IUPAC name of 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole (CID 59281265) is 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole is Cc1cc(-c2ccc(F)cc2)n(CCCCOCc2ccccc2)n1.
What is the InChIKey of 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
The InChIKey is DVHADVSTSFOEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-17-15-21(19-9-11-20(22)12-10-19)24(23-17)13-5-6-14-25-16-18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole has a molecular weight of 338.43 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole is sourced from PubChem (CID 59281265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).