4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one

C5H5BrF2N2O — CID 165457239

IUPAC4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)F)c(Br)c1=O
InChIInChI=1S/C5H5BrF2N2O/c1-10-5(11)2(6)3(9-10)4(7)8/h4,9H,1H3
InChIKeyHLDQQQQKXPCHIJ-UHFFFAOYSA-N
MW227.01 g/mol
LogP1.41
Rot. Bonds1

About 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one

4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 165457239) has the molecular formula C5H5BrF2N2O and a molecular weight of 227.01 g/mol. Its IUPAC name is 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one
PubChem CID165457239
Molecular FormulaC5H5BrF2N2O
Molecular Weight227.01 g/mol
Exact Mass225.96
IUPAC Name4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)F)c(Br)c1=O
InChIInChI=1S/C5H5BrF2N2O/c1-10-5(11)2(6)3(9-10)4(7)8/h4,9H,1H3
InChIKeyHLDQQQQKXPCHIJ-UHFFFAOYSA-N
XLogP1.41
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.01
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one (CID 165457239) is 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is HLDQQQQKXPCHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF2N2O/c1-10-5(11)2(6)3(9-10)4(7)8/h4,9H,1H3.
What are the key properties of 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one?
4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 227.01 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 165457239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).