3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole

C20H16BrFN2O — CID 3097990

IUPAC3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3cccc(F)c3)C(c3ccc(Br)cc3)C2)o1
InChIInChI=1S/C20H16BrFN2O/c1-13-5-10-20(25-13)18-12-19(14-6-8-15(21)9-7-14)24(23-18)17-4-2-3-16(22)11-17/h2-11,19H,12H2,1H3
InChIKeyOKBQTNBWHADSAE-UHFFFAOYSA-N
MW399.26 g/mol
LogP5.85
Rot. Bonds3

About 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole

3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole (PubChem CID 3097990) has the molecular formula C20H16BrFN2O and a molecular weight of 399.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole
PubChem CID3097990
Molecular FormulaC20H16BrFN2O
Molecular Weight399.26 g/mol
Exact Mass398.04
IUPAC Name3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3cccc(F)c3)C(c3ccc(Br)cc3)C2)o1
InChIInChI=1S/C20H16BrFN2O/c1-13-5-10-20(25-13)18-12-19(14-6-8-15(21)9-7-14)24(23-18)17-4-2-3-16(22)11-17/h2-11,19H,12H2,1H3
InChIKeyOKBQTNBWHADSAE-UHFFFAOYSA-N
XLogP5.85
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.26
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole?
The IUPAC name of 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole (CID 3097990) is 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole is Cc1ccc(C2=NN(c3cccc(F)c3)C(c3ccc(Br)cc3)C2)o1.
What is the InChIKey of 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole?
The InChIKey is OKBQTNBWHADSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O/c1-13-5-10-20(25-13)18-12-19(14-6-8-15(21)9-7-14)24(23-18)17-4-2-3-16(22)11-17/h2-11,19H,12H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole?
3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole has a molecular weight of 399.26 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazole is sourced from PubChem (CID 3097990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).