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

C20H24F3N5O2 — CID 59995683

IUPAC5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine
SMILESCCC(CC)n1nc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(NC)nc21
InChIInChI=1S/C20H24F3N5O2/c1-6-12(7-2)28-19-16(11(3)27-28)25-17(18(24-4)26-19)14-9-8-13(10-15(14)29-5)30-20(21,22)23/h8-10,12H,6-7H2,1-5H3,(H,24,26)
InChIKeyMKEJHPYHBBYWOR-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.11
Rot. Bonds7

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

5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine (PubChem CID 59995683) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine
PubChem CID59995683
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine
SMILESCCC(CC)n1nc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(NC)nc21
InChIInChI=1S/C20H24F3N5O2/c1-6-12(7-2)28-19-16(11(3)27-28)25-17(18(24-4)26-19)14-9-8-13(10-15(14)29-5)30-20(21,22)23/h8-10,12H,6-7H2,1-5H3,(H,24,26)
InChIKeyMKEJHPYHBBYWOR-UHFFFAOYSA-N
XLogP5.11
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine (CID 59995683) is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine is CCC(CC)n1nc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(NC)nc21.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine?
The InChIKey is MKEJHPYHBBYWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-6-12(7-2)28-19-16(11(3)27-28)25-17(18(24-4)26-19)14-9-8-13(10-15(14)29-5)30-20(21,22)23/h8-10,12H,6-7H2,1-5H3,(H,24,26).
What are the key properties of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine?
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine has a molecular weight of 423.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-1-pentan-3-ylpyrazolo[4,5-b]pyrazin-6-amine is sourced from PubChem (CID 59995683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).