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

C12H7Cl2F3N2O2 — CID 10617023

IUPAC4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(C(=O)c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H7Cl2F3N2O2/c1-19-11(21)8(10(18-19)12(15,16)17)9(20)6-3-2-5(13)4-7(6)14/h2-4,18H,1H3
InChIKeyGPJOWJXAADUGJQ-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.27
Rot. Bonds2

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

4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 10617023) has the molecular formula C12H7Cl2F3N2O2 and a molecular weight of 339.10 g/mol. Its IUPAC name is 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID10617023
Molecular FormulaC12H7Cl2F3N2O2
Molecular Weight339.10 g/mol
Exact Mass337.98
IUPAC Name4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(C(=O)c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H7Cl2F3N2O2/c1-19-11(21)8(10(18-19)12(15,16)17)9(20)6-3-2-5(13)4-7(6)14/h2-4,18H,1H3
InChIKeyGPJOWJXAADUGJQ-UHFFFAOYSA-N
XLogP3.27
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-hydroxypyrazole
CID 119498
4-(2-Chloro-6-fluorobenzoyl)-5-propyl-1,2-dihydropyrazol-3-one
CID 172434647
4-(2,6-Dichlorobenzoyl)-5-propyl-1,2-dihydropyrazol-3-one
CID 172437990
4-benzoyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10612077
(2-Chloro-4-fluorophenyl)(3-hydroxy-1-methyl-1h-pyrazol-4-yl)methanone
CID 139593722
4-(2-Chlorobenzoyl)-2,5-dimethyl-1,2-dihydro-3H-pyrazol-3-one
CID 13019209
4-(2,4-Dichloro-3-methylbenzoyl)-1,3-dimethyl-5-hydroxypyrazole
CID 13092169
N',3-dichloro-N'-(2,4-dichlorobenzoyl)-4-(trifluoromethyl)-2H-1,3-thiazole-5-carbohydrazide
CID 53843230
4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134279066
[2-Chloro-3-fluoro-4-(trifluoromethyl)phenyl](3-cyclopropyl-5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone
CID 134279074
4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 134295966
4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 134295968

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 10617023) is 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(C(=O)c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is GPJOWJXAADUGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O2/c1-19-11(21)8(10(18-19)12(15,16)17)9(20)6-3-2-5(13)4-7(6)14/h2-4,18H,1H3.
What are the key properties of 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 339.10 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10617023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).