methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

C16H12ClF6N3O2 — CID 129030859

IUPACmethyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cc(Cl)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H12ClF6N3O2/c1-28-14(27)11-12(16(21,22)23)24-26-3-2-25(13(11)26)7-8-4-9(15(18,19)20)6-10(17)5-8/h4-6H,2-3,7H2,1H3
InChIKeyPENLMAOPHFQUCI-UHFFFAOYSA-N
MW427.73 g/mol
LogP4.38
Rot. Bonds3

About methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 129030859) has the molecular formula C16H12ClF6N3O2 and a molecular weight of 427.73 g/mol. Its IUPAC name is methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID129030859
Molecular FormulaC16H12ClF6N3O2
Molecular Weight427.73 g/mol
Exact Mass427.05
IUPAC Namemethyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cc(Cl)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H12ClF6N3O2/c1-28-14(27)11-12(16(21,22)23)24-26-3-2-25(13(11)26)7-8-4-9(15(18,19)20)6-10(17)5-8/h4-6H,2-3,7H2,1H3
InChIKeyPENLMAOPHFQUCI-UHFFFAOYSA-N
XLogP4.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 129030859) is methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is COC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cc(Cl)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is PENLMAOPHFQUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF6N3O2/c1-28-14(27)11-12(16(21,22)23)24-26-3-2-25(13(11)26)7-8-4-9(15(18,19)20)6-10(17)5-8/h4-6H,2-3,7H2,1H3.
What are the key properties of methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 427.73 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 129030859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).