methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

C15H12Cl2F3N3O2 — CID 129030746

IUPACmethyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C15H12Cl2F3N3O2/c1-25-14(24)11-12(15(18,19)20)21-23-5-4-22(13(11)23)7-8-2-3-9(16)10(17)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyPIVWDGJXXIXKLF-UHFFFAOYSA-N
MW394.18 g/mol
LogP4.02
Rot. Bonds3

About methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 129030746) has the molecular formula C15H12Cl2F3N3O2 and a molecular weight of 394.18 g/mol. Its IUPAC name is methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID129030746
Molecular FormulaC15H12Cl2F3N3O2
Molecular Weight394.18 g/mol
Exact Mass393.03
IUPAC Namemethyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C15H12Cl2F3N3O2/c1-25-14(24)11-12(15(18,19)20)21-23-5-4-22(13(11)23)7-8-2-3-9(16)10(17)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyPIVWDGJXXIXKLF-UHFFFAOYSA-N
XLogP4.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 129030746) is methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is COC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is PIVWDGJXXIXKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O2/c1-25-14(24)11-12(15(18,19)20)21-23-5-4-22(13(11)23)7-8-2-3-9(16)10(17)6-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 394.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 129030746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).