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

C23H17BrF2N2 — CID 17025544

IUPAC4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole
SMILESCc1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N2/c1-15-3-2-4-16(13-15)14-28-23(18-7-11-20(26)12-8-18)21(24)22(27-28)17-5-9-19(25)10-6-17/h2-13H,14H2,1H3
InChIKeyHFAKEIQVSUIBIS-UHFFFAOYSA-N
MW439.30 g/mol
LogP6.61
Rot. Bonds4

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

4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole (PubChem CID 17025544) has the molecular formula C23H17BrF2N2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole
PubChem CID17025544
Molecular FormulaC23H17BrF2N2
Molecular Weight439.30 g/mol
Exact Mass438.05
IUPAC Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole
SMILESCc1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N2/c1-15-3-2-4-16(13-15)14-28-23(18-7-11-20(26)12-8-18)21(24)22(27-28)17-5-9-19(25)10-6-17/h2-13H,14H2,1H3
InChIKeyHFAKEIQVSUIBIS-UHFFFAOYSA-N
XLogP6.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 56.61
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-methylphenyl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole (CID 17025544) is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole is Cc1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1.
What is the InChIKey of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole?
The InChIKey is HFAKEIQVSUIBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2N2/c1-15-3-2-4-16(13-15)14-28-23(18-7-11-20(26)12-8-18)21(24)22(27-28)17-5-9-19(25)10-6-17/h2-13H,14H2,1H3.
What are the key properties of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole?
4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methylphenyl)methyl]pyrazole has a molecular weight of 439.30 g/mol, XLogP of 6.61, 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-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 17025544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).