3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one

C17H17N3OS — CID 56846670

IUPAC3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2nc3c(c(-c4cccs4)c12)C(=O)CC(C)(C)C3
InChIInChI=1S/C17H17N3OS/c1-9-13-15(12-5-4-6-22-12)14-10(18-16(13)20-19-9)7-17(2,3)8-11(14)21/h4-6H,7-8H2,1-3H3,(H,18,19,20)
InChIKeyZDZLSLWJCHDGHB-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.15
Rot. Bonds1

About 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one

3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 56846670) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID56846670
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2nc3c(c(-c4cccs4)c12)C(=O)CC(C)(C)C3
InChIInChI=1S/C17H17N3OS/c1-9-13-15(12-5-4-6-22-12)14-10(18-16(13)20-19-9)7-17(2,3)8-11(14)21/h4-6H,7-8H2,1-3H3,(H,18,19,20)
InChIKeyZDZLSLWJCHDGHB-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 56846670) is 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2nc3c(c(-c4cccs4)c12)C(=O)CC(C)(C)C3.
What is the InChIKey of 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is ZDZLSLWJCHDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-9-13-15(12-5-4-6-22-12)14-10(18-16(13)20-19-9)7-17(2,3)8-11(14)21/h4-6H,7-8H2,1-3H3,(H,18,19,20).
What are the key properties of 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one?
3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 311.41 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-thiophen-2-yl-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 56846670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).