4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole

C31H23BrF2N4O — CID 118708197

IUPAC4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C31H23BrF2N4O/c1-20-30(31(39-27-9-5-6-24(34)18-27)38(35-20)25-7-3-2-4-8-25)29-19-28(21-10-14-23(33)15-11-21)36-37(29)26-16-12-22(32)13-17-26/h2-18,29H,19H2,1H3
InChIKeyJYOMKFAPVGTKNW-UHFFFAOYSA-N
MW585.45 g/mol
LogP8.37
Rot. Bonds6

About 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole

4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole (PubChem CID 118708197) has the molecular formula C31H23BrF2N4O and a molecular weight of 585.45 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole
PubChem CID118708197
Molecular FormulaC31H23BrF2N4O
Molecular Weight585.45 g/mol
Exact Mass584.10
IUPAC Name4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C31H23BrF2N4O/c1-20-30(31(39-27-9-5-6-24(34)18-27)38(35-20)25-7-3-2-4-8-25)29-19-28(21-10-14-23(33)15-11-21)36-37(29)26-16-12-22(32)13-17-26/h2-18,29H,19H2,1H3
InChIKeyJYOMKFAPVGTKNW-UHFFFAOYSA-N
XLogP8.37
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.45
LogP ≤ 58.37
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]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole?
The IUPAC name of 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole (CID 118708197) is 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole?
The canonical SMILES for 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(Oc2cccc(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]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole?
The InChIKey is JYOMKFAPVGTKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrF2N4O/c1-20-30(31(39-27-9-5-6-24(34)18-27)38(35-20)25-7-3-2-4-8-25)29-19-28(21-10-14-23(33)15-11-21)36-37(29)26-16-12-22(32)13-17-26/h2-18,29H,19H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole?
4-[2-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole has a molecular weight of 585.45 g/mol, XLogP of 8.37, 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]-5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 118708197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).