4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole

C32H23BrF4N4O — CID 118708200

IUPAC4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole
SMILESCc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C32H23BrF4N4O/c1-20-30(29-19-28(21-10-14-24(34)15-11-21)39-40(29)26-16-12-23(33)13-17-26)31(41(38-20)25-7-3-2-4-8-25)42-27-9-5-6-22(18-27)32(35,36)37/h2-18,29H,19H2,1H3
InChIKeyDDYBGXMKNYSFLY-UHFFFAOYSA-N
MW635.46 g/mol
LogP9.25
Rot. Bonds6

About 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole

4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 118708200) has the molecular formula C32H23BrF4N4O and a molecular weight of 635.46 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole
PubChem CID118708200
Molecular FormulaC32H23BrF4N4O
Molecular Weight635.46 g/mol
Exact Mass634.10
IUPAC Name4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole
SMILESCc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C32H23BrF4N4O/c1-20-30(29-19-28(21-10-14-24(34)15-11-21)39-40(29)26-16-12-23(33)13-17-26)31(41(38-20)25-7-3-2-4-8-25)42-27-9-5-6-22(18-27)32(35,36)37/h2-18,29H,19H2,1H3
InChIKeyDDYBGXMKNYSFLY-UHFFFAOYSA-N
XLogP9.25
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.46
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole (CID 118708200) is 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole is Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is DDYBGXMKNYSFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrF4N4O/c1-20-30(29-19-28(21-10-14-24(34)15-11-21)39-40(29)26-16-12-23(33)13-17-26)31(41(38-20)25-7-3-2-4-8-25)42-27-9-5-6-22(18-27)32(35,36)37/h2-18,29H,19H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole?
4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 635.46 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 118708200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).