3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

C23H23N3OS — CID 135646100

IUPAC3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)C3c2sccc2C)cc1
InChIInChI=1S/C23H23N3OS/c1-13-7-9-16(10-8-13)26-23-19(15(3)25-26)21(22-14(2)11-12-28-22)20-17(24-23)5-4-6-18(20)27/h7-12,21,24H,4-6H2,1-3H3
InChIKeyXPNOICFTJWRGGX-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.42
Rot. Bonds2

About 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (PubChem CID 135646100) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
PubChem CID135646100
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)C3c2sccc2C)cc1
InChIInChI=1S/C23H23N3OS/c1-13-7-9-16(10-8-13)26-23-19(15(3)25-26)21(22-14(2)11-12-28-22)20-17(24-23)5-4-6-18(20)27/h7-12,21,24H,4-6H2,1-3H3
InChIKeyXPNOICFTJWRGGX-UHFFFAOYSA-N
XLogP5.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (CID 135646100) is 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)C3c2sccc2C)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The InChIKey is XPNOICFTJWRGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-13-7-9-16(10-8-13)26-23-19(15(3)25-26)21(22-14(2)11-12-28-22)20-17(24-23)5-4-6-18(20)27/h7-12,21,24H,4-6H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one has a molecular weight of 389.52 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135646100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).