1-benzyl-3,5-bis(4-fluorophenyl)pyrazole

C22H16F2N2 — CID 19587500

IUPAC1-benzyl-3,5-bis(4-fluorophenyl)pyrazole
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H16F2N2/c23-19-10-6-17(7-11-19)21-14-22(18-8-12-20(24)13-9-18)26(25-21)15-16-4-2-1-3-5-16/h1-14H,15H2
InChIKeyXTWNODWXRFUHBH-UHFFFAOYSA-N
MW346.38 g/mol
LogP5.54
Rot. Bonds4

About 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole

1-benzyl-3,5-bis(4-fluorophenyl)pyrazole (PubChem CID 19587500) has the molecular formula C22H16F2N2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-3,5-bis(4-fluorophenyl)pyrazole
PubChem CID19587500
Molecular FormulaC22H16F2N2
Molecular Weight346.38 g/mol
Exact Mass346.13
IUPAC Name1-benzyl-3,5-bis(4-fluorophenyl)pyrazole
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H16F2N2/c23-19-10-6-17(7-11-19)21-14-22(18-8-12-20(24)13-9-18)26(25-21)15-16-4-2-1-3-5-16/h1-14H,15H2
InChIKeyXTWNODWXRFUHBH-UHFFFAOYSA-N
XLogP5.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole?
The IUPAC name of 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole (CID 19587500) is 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole.
What is the SMILES notation for 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole?
The canonical SMILES for 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole is Fc1ccc(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole?
The InChIKey is XTWNODWXRFUHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2/c23-19-10-6-17(7-11-19)21-14-22(18-8-12-20(24)13-9-18)26(25-21)15-16-4-2-1-3-5-16/h1-14H,15H2.
What are the key properties of 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole?
1-benzyl-3,5-bis(4-fluorophenyl)pyrazole has a molecular weight of 346.38 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-bis(4-fluorophenyl)pyrazole is sourced from PubChem (CID 19587500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).