2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole

C22H27FN2 — CID 141176023

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole
SMILESCCCCCC1=NN(CCc2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C22H27FN2/c1-2-3-5-10-22-21(19-8-6-4-7-9-19)17-25(24-22)16-15-18-11-13-20(23)14-12-18/h4,6-9,11-14,21H,2-3,5,10,15-17H2,1H3
InChIKeyIKYMPDFABIKBBI-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.40
Rot. Bonds8

About 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole

2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole (PubChem CID 141176023) has the molecular formula C22H27FN2 and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole
PubChem CID141176023
Molecular FormulaC22H27FN2
Molecular Weight338.47 g/mol
Exact Mass338.22
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole
SMILESCCCCCC1=NN(CCc2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C22H27FN2/c1-2-3-5-10-22-21(19-8-6-4-7-9-19)17-25(24-22)16-15-18-11-13-20(23)14-12-18/h4,6-9,11-14,21H,2-3,5,10,15-17H2,1H3
InChIKeyIKYMPDFABIKBBI-UHFFFAOYSA-N
XLogP5.40
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
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 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole (CID 141176023) is 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole is CCCCCC1=NN(CCc2ccc(F)cc2)CC1c1ccccc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole?
The InChIKey is IKYMPDFABIKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2/c1-2-3-5-10-22-21(19-8-6-4-7-9-19)17-25(24-22)16-15-18-11-13-20(23)14-12-18/h4,6-9,11-14,21H,2-3,5,10,15-17H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole?
2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole has a molecular weight of 338.47 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 141176023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).