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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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).