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

C5H4BrF3N2O — CID 14693191

IUPAC4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(Br)c1C(F)(F)F
InChIInChI=1S/C5H4BrF3N2O/c1-11-3(5(7,8)9)2(6)4(12)10-11/h1H3,(H,10,12)
InChIKeyMCXHTQRGENYEQE-UHFFFAOYSA-N
MW245.00 g/mol
LogP1.49
Rot. Bonds

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

4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one (PubChem CID 14693191) has the molecular formula C5H4BrF3N2O and a molecular weight of 245.00 g/mol. Its IUPAC name is 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
PubChem CID14693191
Molecular FormulaC5H4BrF3N2O
Molecular Weight245.00 g/mol
Exact Mass243.95
IUPAC Name4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(Br)c1C(F)(F)F
InChIInChI=1S/C5H4BrF3N2O/c1-11-3(5(7,8)9)2(6)4(12)10-11/h1H3,(H,10,12)
InChIKeyMCXHTQRGENYEQE-UHFFFAOYSA-N
XLogP1.49
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.00
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
The IUPAC name of 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one (CID 14693191) is 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one is Cn1[nH]c(=O)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
The InChIKey is MCXHTQRGENYEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2O/c1-11-3(5(7,8)9)2(6)4(12)10-11/h1H3,(H,10,12).
What are the key properties of 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one has a molecular weight of 245.00 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 14693191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).