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

C21H25F3N4O2 — CID 59995660

IUPAC6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
SMILESCCc1nc2c(nc1-c1ccc(OC(F)(F)F)cc1OC)c(C)nn2C(CC)CC
InChIInChI=1S/C21H25F3N4O2/c1-6-13(7-2)28-20-18(12(4)27-28)26-19(16(8-3)25-20)15-10-9-14(11-17(15)29-5)30-21(22,23)24/h9-11,13H,6-8H2,1-5H3
InChIKeyYFGOPMUEQFLLMK-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.63
Rot. Bonds7

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

6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine (PubChem CID 59995660) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
PubChem CID59995660
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
SMILESCCc1nc2c(nc1-c1ccc(OC(F)(F)F)cc1OC)c(C)nn2C(CC)CC
InChIInChI=1S/C21H25F3N4O2/c1-6-13(7-2)28-20-18(12(4)27-28)26-19(16(8-3)25-20)15-10-9-14(11-17(15)29-5)30-21(22,23)24/h9-11,13H,6-8H2,1-5H3
InChIKeyYFGOPMUEQFLLMK-UHFFFAOYSA-N
XLogP5.63
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine (CID 59995660) is 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine is CCc1nc2c(nc1-c1ccc(OC(F)(F)F)cc1OC)c(C)nn2C(CC)CC.
What is the InChIKey of 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
The InChIKey is YFGOPMUEQFLLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-6-13(7-2)28-20-18(12(4)27-28)26-19(16(8-3)25-20)15-10-9-14(11-17(15)29-5)30-21(22,23)24/h9-11,13H,6-8H2,1-5H3.
What are the key properties of 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine?
6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine has a molecular weight of 422.45 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 59995660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).