3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C17H19N3OS — CID 3735056

IUPAC3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C17H19N3OS/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/h4-6,15H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyFCMYFDMCVMPKBP-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.98
Rot. Bonds1

About 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 3735056) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID3735056
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C17H19N3OS/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/h4-6,15H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyFCMYFDMCVMPKBP-UHFFFAOYSA-N
XLogP3.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,7,7-trimethyl-4-phenyl-1,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 2763819
4-(4-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 3245314
4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 3453573
3,7,7-trimethyl-4-phenyl-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5(4H)-one
CID 1474549
3,7,7-Trimethyl-4-(thiophen-3-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 4112235
3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 2997918
(S)-3-Cyclopropyl-4,7,7-trimethyl-4-phenyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 135567204
4-(3-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136059007
3,7,7-trimethyl-4-(2-methylsulfanylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136058994
3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136172775
4-Deuterio-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136172778
3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136172784

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 3735056) is 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is FCMYFDMCVMPKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/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/h4-6,15H,7-8H2,1-3H3,(H2,18,19,20).
What are the key properties of 3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 313.43 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 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-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 3735056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).