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

C13H6Cl2F6N2O2 — CID 14280199

IUPACmethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H6Cl2F6N2O2/c1-25-11(24)6-4-23(22-10(6)13(19,20)21)9-7(14)2-5(3-8(9)15)12(16,17)18/h2-4H,1H3
InChIKeyWPWCVQUDSLLHOI-UHFFFAOYSA-N
MW407.10 g/mol
LogP5.00
Rot. Bonds2

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

methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 14280199) has the molecular formula C13H6Cl2F6N2O2 and a molecular weight of 407.10 g/mol. Its IUPAC name is methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID14280199
Molecular FormulaC13H6Cl2F6N2O2
Molecular Weight407.10 g/mol
Exact Mass405.97
IUPAC Namemethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H6Cl2F6N2O2/c1-25-11(24)6-4-23(22-10(6)13(19,20)21)9-7(14)2-5(3-8(9)15)12(16,17)18/h2-4H,1H3
InChIKeyWPWCVQUDSLLHOI-UHFFFAOYSA-N
XLogP5.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.10
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141466675
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 22618556
4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 14402643
2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 121213295
methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 154465784
4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54140540
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate
CID 54472339
4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 19993690
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 14280199) is methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is COC(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WPWCVQUDSLLHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F6N2O2/c1-25-11(24)6-4-23(22-10(6)13(19,20)21)9-7(14)2-5(3-8(9)15)12(16,17)18/h2-4H,1H3.
What are the key properties of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 407.10 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14280199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).