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

C12H9F3N2O2 — CID 10612077

IUPAC4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C12H9F3N2O2/c1-17-11(19)8(10(16-17)12(13,14)15)9(18)7-5-3-2-4-6-7/h2-6,16H,1H3
InChIKeyTWHIOZMYVPSCNG-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.96
Rot. Bonds2

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

4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 10612077) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID10612077
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C12H9F3N2O2/c1-17-11(19)8(10(16-17)12(13,14)15)9(18)7-5-3-2-4-6-7/h2-6,16H,1H3
InChIKeyTWHIOZMYVPSCNG-UHFFFAOYSA-N
XLogP1.96
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 10612077) is 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is TWHIOZMYVPSCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-17-11(19)8(10(16-17)12(13,14)15)9(18)7-5-3-2-4-6-7/h2-6,16H,1H3.
What are the key properties of 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 270.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10612077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).