ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate

C16H13Cl2FN4O2 — CID 134325096

IUPACethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2F)c2nc(Cl)cnc12
InChIInChI=1S/C16H13Cl2FN4O2/c1-3-25-16(24)14-13-15(21-12(18)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)19/h4-8H,3H2,1-2H3
InChIKeyLJJXXFZGDJOYQQ-UHFFFAOYSA-N
MW383.21 g/mol
LogP4.06
Rot. Bonds4

About ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate

ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 134325096) has the molecular formula C16H13Cl2FN4O2 and a molecular weight of 383.21 g/mol. Its IUPAC name is ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
PubChem CID134325096
Molecular FormulaC16H13Cl2FN4O2
Molecular Weight383.21 g/mol
Exact Mass382.04
IUPAC Nameethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2F)c2nc(Cl)cnc12
InChIInChI=1S/C16H13Cl2FN4O2/c1-3-25-16(24)14-13-15(21-12(18)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)19/h4-8H,3H2,1-2H3
InChIKeyLJJXXFZGDJOYQQ-UHFFFAOYSA-N
XLogP4.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 134325096) is ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate is CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2F)c2nc(Cl)cnc12.
What is the InChIKey of ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
The InChIKey is LJJXXFZGDJOYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4O2/c1-3-25-16(24)14-13-15(21-12(18)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)19/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 383.21 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 134325096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).