4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole

C22H14BrF3N2 — CID 17025436

IUPAC4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole
SMILESFc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(F)cc3)c2Br)cc1
InChIInChI=1S/C22H14BrF3N2/c23-20-21(15-4-8-17(24)9-5-15)27-28(13-14-2-1-3-19(26)12-14)22(20)16-6-10-18(25)11-7-16/h1-12H,13H2
InChIKeyCDCHKDGBEYBACQ-UHFFFAOYSA-N
MW443.27 g/mol
LogP6.45
Rot. Bonds4

About 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole

4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole (PubChem CID 17025436) has the molecular formula C22H14BrF3N2 and a molecular weight of 443.27 g/mol. Its IUPAC name is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole
PubChem CID17025436
Molecular FormulaC22H14BrF3N2
Molecular Weight443.27 g/mol
Exact Mass442.03
IUPAC Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole
SMILESFc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(F)cc3)c2Br)cc1
InChIInChI=1S/C22H14BrF3N2/c23-20-21(15-4-8-17(24)9-5-15)27-28(13-14-2-1-3-19(26)12-14)22(20)16-6-10-18(25)11-7-16/h1-12H,13H2
InChIKeyCDCHKDGBEYBACQ-UHFFFAOYSA-N
XLogP6.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.27
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole (CID 17025436) is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole is Fc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(F)cc3)c2Br)cc1.
What is the InChIKey of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole?
The InChIKey is CDCHKDGBEYBACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF3N2/c23-20-21(15-4-8-17(24)9-5-15)27-28(13-14-2-1-3-19(26)12-14)22(20)16-6-10-18(25)11-7-16/h1-12H,13H2.
What are the key properties of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole?
4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole has a molecular weight of 443.27 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole is sourced from PubChem (CID 17025436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).