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

C19H21F3N4O2 — CID 11395283

IUPAC5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
SMILESCCC(CC)n1ncc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C19H21F3N4O2/c1-5-12(6-2)26-18-15(10-23-26)25-17(11(3)24-18)14-8-7-13(9-16(14)27-4)28-19(20,21)22/h7-10,12H,5-6H2,1-4H3
InChIKeySCFLYACWYMJURL-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.07
Rot. Bonds6

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

5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine (PubChem CID 11395283) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
PubChem CID11395283
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
SMILESCCC(CC)n1ncc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C19H21F3N4O2/c1-5-12(6-2)26-18-15(10-23-26)25-17(11(3)24-18)14-8-7-13(9-16(14)27-4)28-19(20,21)22/h7-10,12H,5-6H2,1-4H3
InChIKeySCFLYACWYMJURL-UHFFFAOYSA-N
XLogP5.07
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.07
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]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine (CID 11395283) is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine is CCC(CC)n1ncc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The InChIKey is SCFLYACWYMJURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-5-12(6-2)26-18-15(10-23-26)25-17(11(3)24-18)14-8-7-13(9-16(14)27-4)28-19(20,21)22/h7-10,12H,5-6H2,1-4H3.
What are the key properties of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine has a molecular weight of 394.40 g/mol, XLogP of 5.07, 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]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 11395283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).