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

C16H13Cl3N4O2 — CID 134225205

IUPACethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12
InChIInChI=1S/C16H13Cl3N4O2/c1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyAVBVFKSHTVNHGY-MRVPVSSYSA-N
MW399.67 g/mol
LogP4.57
Rot. Bonds4

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

ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 134225205) has the molecular formula C16H13Cl3N4O2 and a molecular weight of 399.67 g/mol. Its IUPAC name is ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
PubChem CID134225205
Molecular FormulaC16H13Cl3N4O2
Molecular Weight399.67 g/mol
Exact Mass398.01
IUPAC Nameethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12
InChIInChI=1S/C16H13Cl3N4O2/c1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyAVBVFKSHTVNHGY-MRVPVSSYSA-N
XLogP4.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.57
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-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 134225205) is ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate is CCOC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12.
What is the InChIKey of ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
The InChIKey is AVBVFKSHTVNHGY-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H13Cl3N4O2/c1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18/h4-8H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate?
ethyl 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 399.67 g/mol, XLogP of 4.57, 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-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 134225205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).