1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole

C21H21F3N2O — CID 162357843

IUPAC1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(CCc2ccc(OCCCc3ccccc3)cc2)n1
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)20-13-15-26(25-20)14-12-18-8-10-19(11-9-18)27-16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,15H,4,7,12,14,16H2
InChIKeyQZUDNGQYOFDAFR-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.16
Rot. Bonds8

About 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole

1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole (PubChem CID 162357843) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole
PubChem CID162357843
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(CCc2ccc(OCCCc3ccccc3)cc2)n1
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)20-13-15-26(25-20)14-12-18-8-10-19(11-9-18)27-16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,15H,4,7,12,14,16H2
InChIKeyQZUDNGQYOFDAFR-UHFFFAOYSA-N
XLogP5.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.16
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-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole (CID 162357843) is 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole is FC(F)(F)c1ccn(CCc2ccc(OCCCc3ccccc3)cc2)n1.
What is the InChIKey of 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is QZUDNGQYOFDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c22-21(23,24)20-13-15-26(25-20)14-12-18-8-10-19(11-9-18)27-16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,15H,4,7,12,14,16H2.
What are the key properties of 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole?
1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 374.41 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-phenylpropoxy)phenyl]ethyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162357843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).