3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one

C9H6BrFN2O — CID 114763704

IUPAC3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2ccc(Br)cc2F)=NN1
InChIInChI=1S/C9H6BrFN2O/c10-5-1-2-6(7(11)3-5)8-4-9(14)13-12-8/h1-3H,4H2,(H,13,14)
InChIKeyIEPMQXRZOSMSAE-UHFFFAOYSA-N
MW257.06 g/mol
LogP1.81
Rot. Bonds1

About 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one

3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one (PubChem CID 114763704) has the molecular formula C9H6BrFN2O and a molecular weight of 257.06 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one
PubChem CID114763704
Molecular FormulaC9H6BrFN2O
Molecular Weight257.06 g/mol
Exact Mass255.96
IUPAC Name3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2ccc(Br)cc2F)=NN1
InChIInChI=1S/C9H6BrFN2O/c10-5-1-2-6(7(11)3-5)8-4-9(14)13-12-8/h1-3H,4H2,(H,13,14)
InChIKeyIEPMQXRZOSMSAE-UHFFFAOYSA-N
XLogP1.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one (CID 114763704) is 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one is O=C1CC(c2ccc(Br)cc2F)=NN1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one?
The InChIKey is IEPMQXRZOSMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O/c10-5-1-2-6(7(11)3-5)8-4-9(14)13-12-8/h1-3H,4H2,(H,13,14).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one?
3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one has a molecular weight of 257.06 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 114763704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).