methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate

C13H8ClF6N3O4 — CID 86632567

IUPACmethyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)C(F)OC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C13H8ClF6N3O4/c1-25-10(24)7-5-8(22-23(7)9-6(14)3-2-4-21-9)26-12(16,17)11(15)27-13(18,19)20/h2-5,11H,1H3
InChIKeyQRXYREGSKCDZGZ-UHFFFAOYSA-N
MW419.67 g/mol
LogP3.51
Rot. Bonds6

About methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate

methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate (PubChem CID 86632567) has the molecular formula C13H8ClF6N3O4 and a molecular weight of 419.67 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate
PubChem CID86632567
Molecular FormulaC13H8ClF6N3O4
Molecular Weight419.67 g/mol
Exact Mass419.01
IUPAC Namemethyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)C(F)OC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C13H8ClF6N3O4/c1-25-10(24)7-5-8(22-23(7)9-6(14)3-2-4-21-9)26-12(16,17)11(15)27-13(18,19)20/h2-5,11H,1H3
InChIKeyQRXYREGSKCDZGZ-UHFFFAOYSA-N
XLogP3.51
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate (CID 86632567) is methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate is COC(=O)c1cc(OC(F)(F)C(F)OC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate?
The InChIKey is QRXYREGSKCDZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF6N3O4/c1-25-10(24)7-5-8(22-23(7)9-6(14)3-2-4-21-9)26-12(16,17)11(15)27-13(18,19)20/h2-5,11H,1H3.
What are the key properties of methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate?
methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate has a molecular weight of 419.67 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxylate is sourced from PubChem (CID 86632567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).