4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C21H25N3O3 — CID 3809723

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)ccc1O
InChIInChI=1S/C21H25N3O3/c1-5-27-16-8-12(6-7-14(16)25)18-17-11(2)23-24-20(17)22-13-9-21(3,4)10-15(26)19(13)18/h6-8,18,25H,5,9-10H2,1-4H3,(H2,22,23,24)
InChIKeyXCNAIYQYAIHNOS-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.02
Rot. Bonds3

About 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 3809723) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID3809723
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)ccc1O
InChIInChI=1S/C21H25N3O3/c1-5-27-16-8-12(6-7-14(16)25)18-17-11(2)23-24-20(17)22-13-9-21(3,4)10-15(26)19(13)18/h6-8,18,25H,5,9-10H2,1-4H3,(H2,22,23,24)
InChIKeyXCNAIYQYAIHNOS-UHFFFAOYSA-N
XLogP4.02
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 3809723) is 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is XCNAIYQYAIHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-5-27-16-8-12(6-7-14(16)25)18-17-11(2)23-24-20(17)22-13-9-21(3,4)10-15(26)19(13)18/h6-8,18,25H,5,9-10H2,1-4H3,(H2,22,23,24).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 367.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 3809723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).