4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C11H7Cl2F3N2O — CID 132590534

IUPAC4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2F3N2O/c12-6-2-1-5(8(13)4-6)3-7-9(11(14,15)16)17-18-10(7)19/h1-2,4H,3H2,(H2,17,18,19)
InChIKeyLJDYZGLLMYDGGT-UHFFFAOYSA-N
MW311.09 g/mol
LogP3.62
Rot. Bonds2

About 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 132590534) has the molecular formula C11H7Cl2F3N2O and a molecular weight of 311.09 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID132590534
Molecular FormulaC11H7Cl2F3N2O
Molecular Weight311.09 g/mol
Exact Mass309.99
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2F3N2O/c12-6-2-1-5(8(13)4-6)3-7-9(11(14,15)16)17-18-10(7)19/h1-2,4H,3H2,(H2,17,18,19)
InChIKeyLJDYZGLLMYDGGT-UHFFFAOYSA-N
XLogP3.62
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-Chlorobenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10754974
4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172433349
4-[2-(2,4-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172434059
4-[[2-Chloro-5-(trifluoromethyl)phenyl]methyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172435349
4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172435480
4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 172435879
5-(2-Chlorophenyl)-4-[(2,6-dichlorophenyl)methyl]-1,2-dihydropyrazol-3-one
CID 172436018
4-[(2,6-Dichlorophenyl)methyl]-5-ethyl-1,2-dihydropyrazol-3-one
CID 172436652
5-[(4-Chlorophenyl)methyl]-4-propyl-1,2-dihydropyrazol-3-one
CID 172437933
3-(2,4-dichlorophenyl)-1H-pyrazol-5-ol
CID 723771
4-(2,4-dichlorobenzoyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10617023
5-[2-(2,4-Dichlorophenyl)ethyl]-1,2-dihydropyrazol-3-one
CID 178310641

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 132590534) is 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is LJDYZGLLMYDGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N2O/c12-6-2-1-5(8(13)4-6)3-7-9(11(14,15)16)17-18-10(7)19/h1-2,4H,3H2,(H2,17,18,19).
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 311.09 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 132590534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).