5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one

C19H21F3N4O3 — CID 59995647

IUPAC5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one
SMILESCCC(CC)n1[nH]c(=O)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C19H21F3N4O3/c1-5-11(6-2)26-17-16(18(27)25-26)24-15(10(3)23-17)13-8-7-12(9-14(13)28-4)29-19(20,21)22/h7-9,11H,5-6H2,1-4H3,(H,25,27)
InChIKeyDQBBMDRQTDGTGC-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.36
Rot. Bonds6

About 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one

5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one (PubChem CID 59995647) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one
PubChem CID59995647
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one
SMILESCCC(CC)n1[nH]c(=O)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C19H21F3N4O3/c1-5-11(6-2)26-17-16(18(27)25-26)24-15(10(3)23-17)13-8-7-12(9-14(13)28-4)29-19(20,21)22/h7-9,11H,5-6H2,1-4H3,(H,25,27)
InChIKeyDQBBMDRQTDGTGC-UHFFFAOYSA-N
XLogP4.36
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-yl-2H-pyrazolo[3,4-b]pyrazin-3-one?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one (CID 59995647) is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one is CCC(CC)n1[nH]c(=O)c2nc(-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-yl-2H-pyrazolo[3,4-b]pyrazin-3-one?
The InChIKey is DQBBMDRQTDGTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-5-11(6-2)26-17-16(18(27)25-26)24-15(10(3)23-17)13-8-7-12(9-14(13)28-4)29-19(20,21)22/h7-9,11H,5-6H2,1-4H3,(H,25,27).
What are the key properties of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one?
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazolo[3,4-b]pyrazin-3-one has a molecular weight of 410.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 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-yl-2H-pyrazolo[3,4-b]pyrazin-3-one is sourced from PubChem (CID 59995647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).