methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate

C12H7Cl2F3N2O3 — CID 2741096

IUPACmethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C12H7Cl2F3N2O3/c1-22-11(21)8-4-9(20)19(18-8)10-6(13)2-5(3-7(10)14)12(15,16)17/h2-4,18H,1H3
InChIKeyZSHIZFLHLVNGJW-UHFFFAOYSA-N
MW355.10 g/mol
LogP3.28
Rot. Bonds2

About methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate

methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 2741096) has the molecular formula C12H7Cl2F3N2O3 and a molecular weight of 355.10 g/mol. Its IUPAC name is methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID2741096
Molecular FormulaC12H7Cl2F3N2O3
Molecular Weight355.10 g/mol
Exact Mass353.98
IUPAC Namemethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C12H7Cl2F3N2O3/c1-22-11(21)8-4-9(20)19(18-8)10-6(13)2-5(3-7(10)14)12(15,16)17/h2-4,18H,1H3
InChIKeyZSHIZFLHLVNGJW-UHFFFAOYSA-N
XLogP3.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate
CID 2740352
ethyl 1-(4-chloro-2-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 851391
ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
CID 13689602
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 13755793
1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-methoxycarbonyl-4-trifluoromethylsulfenyl-5-hydroxypyrazole
CID 14800157
methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
CID 15028918
1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-hydroxypyrazole
CID 19978766
5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 21241915
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethyl-1H-pyrazol-3-one
CID 53681984
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 53812872
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1H-pyrazol-3-one
CID 53886905
5-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 53975267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate (CID 2741096) is methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1.
What is the InChIKey of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is ZSHIZFLHLVNGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O3/c1-22-11(21)8-4-9(20)19(18-8)10-6(13)2-5(3-7(10)14)12(15,16)17/h2-4,18H,1H3.
What are the key properties of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 355.10 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2741096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).