2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one

C10H7BrF2N2O — CID 66020869

IUPAC2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1-c1ccccc1Br
InChIInChI=1S/C10H7BrF2N2O/c11-6-3-1-2-4-8(6)15-9(16)5-7(14-15)10(12)13/h1-5,10,14H
InChIKeyLJICLNDANGGTQU-UHFFFAOYSA-N
MW289.08 g/mol
LogP2.87
Rot. Bonds2

About 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one

2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one (PubChem CID 66020869) has the molecular formula C10H7BrF2N2O and a molecular weight of 289.08 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one
PubChem CID66020869
Molecular FormulaC10H7BrF2N2O
Molecular Weight289.08 g/mol
Exact Mass287.97
IUPAC Name2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1-c1ccccc1Br
InChIInChI=1S/C10H7BrF2N2O/c11-6-3-1-2-4-8(6)15-9(16)5-7(14-15)10(12)13/h1-5,10,14H
InChIKeyLJICLNDANGGTQU-UHFFFAOYSA-N
XLogP2.87
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one (CID 66020869) is 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)F)[nH]n1-c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
The InChIKey is LJICLNDANGGTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2N2O/c11-6-3-1-2-4-8(6)15-9(16)5-7(14-15)10(12)13/h1-5,10,14H.
What are the key properties of 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one has a molecular weight of 289.08 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).