5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine

C20H23F3N4O2 — CID 11338773

IUPAC5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
SMILESCCC(CC)n1nc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C20H23F3N4O2/c1-6-13(7-2)27-19-18(12(4)26-27)25-17(11(3)24-19)15-9-8-14(10-16(15)28-5)29-20(21,22)23/h8-10,13H,6-7H2,1-5H3
InChIKeyQWNWRFNUXKHGAA-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.38
Rot. Bonds6

About 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine

5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine (PubChem CID 11338773) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
PubChem CID11338773
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
SMILESCCC(CC)n1nc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C20H23F3N4O2/c1-6-13(7-2)27-19-18(12(4)26-27)25-17(11(3)24-19)15-9-8-14(10-16(15)28-5)29-20(21,22)23/h8-10,13H,6-7H2,1-5H3
InChIKeyQWNWRFNUXKHGAA-UHFFFAOYSA-N
XLogP5.38
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine (CID 11338773) is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine is CCC(CC)n1nc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The InChIKey is QWNWRFNUXKHGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-6-13(7-2)27-19-18(12(4)26-27)25-17(11(3)24-19)15-9-8-14(10-16(15)28-5)29-20(21,22)23/h8-10,13H,6-7H2,1-5H3.
What are the key properties of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine has a molecular weight of 408.42 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 11338773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).