1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole

C25H19ClFN5O — CID 155561024

IUPAC1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole
SMILESFc1ccc(-n2ncc(OCc3cn(Cc4ccccc4)nn3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClFN5O/c26-20-8-6-19(7-9-20)25-24(14-28-32(25)23-12-10-21(27)11-13-23)33-17-22-16-31(30-29-22)15-18-4-2-1-3-5-18/h1-14,16H,15,17H2
InChIKeyKWRIWWQLIPENDY-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.55
Rot. Bonds7

About 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole

1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole (PubChem CID 155561024) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole
PubChem CID155561024
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole
SMILESFc1ccc(-n2ncc(OCc3cn(Cc4ccccc4)nn3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClFN5O/c26-20-8-6-19(7-9-20)25-24(14-28-32(25)23-12-10-21(27)11-13-23)33-17-22-16-31(30-29-22)15-18-4-2-1-3-5-18/h1-14,16H,15,17H2
InChIKeyKWRIWWQLIPENDY-UHFFFAOYSA-N
XLogP5.55
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole?
The IUPAC name of 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole (CID 155561024) is 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole?
The canonical SMILES for 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole is Fc1ccc(-n2ncc(OCc3cn(Cc4ccccc4)nn3)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole?
The InChIKey is KWRIWWQLIPENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c26-20-8-6-19(7-9-20)25-24(14-28-32(25)23-12-10-21(27)11-13-23)33-17-22-16-31(30-29-22)15-18-4-2-1-3-5-18/h1-14,16H,15,17H2.
What are the key properties of 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole?
1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole has a molecular weight of 459.91 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]oxymethyl]triazole is sourced from PubChem (CID 155561024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).