methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate

C15H9Cl2F3N4O2 — CID 68913354

IUPACmethyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12
InChIInChI=1S/C15H9Cl2F3N4O2/c1-26-14(25)12-11-13(22-10(5-21-11)15(18,19)20)24(23-12)6-7-2-3-8(16)4-9(7)17/h2-5H,6H2,1H3
InChIKeyYZSBYFKRMCVVAY-UHFFFAOYSA-N
MW405.16 g/mol
LogP3.99
Rot. Bonds3

About methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate

methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 68913354) has the molecular formula C15H9Cl2F3N4O2 and a molecular weight of 405.16 g/mol. Its IUPAC name is methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate
PubChem CID68913354
Molecular FormulaC15H9Cl2F3N4O2
Molecular Weight405.16 g/mol
Exact Mass404.01
IUPAC Namemethyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12
InChIInChI=1S/C15H9Cl2F3N4O2/c1-26-14(25)12-11-13(22-10(5-21-11)15(18,19)20)24(23-12)6-7-2-3-8(16)4-9(7)17/h2-5H,6H2,1H3
InChIKeyYZSBYFKRMCVVAY-UHFFFAOYSA-N
XLogP3.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The IUPAC name of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 68913354) is methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate is COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12.
What is the InChIKey of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The InChIKey is YZSBYFKRMCVVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N4O2/c1-26-14(25)12-11-13(22-10(5-21-11)15(18,19)20)24(23-12)6-7-2-3-8(16)4-9(7)17/h2-5H,6H2,1H3.
What are the key properties of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 405.16 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 68913354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).