3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C25H27N3O2 — CID 4070438

About 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 4070438) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• PubChem CID: 4070438
• Molecular Formula: C25H27N3O2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.21
• IUPAC Name: 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• SMILES: Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccc(C)o2)cc1
• InChI: InChI=1S/C25H27N3O2/c1-14-6-9-17(10-7-14)28-24-21(16(3)27-28)23(20-11-8-15(2)30-20)22-18(26-24)12-25(4,5)13-19(22)29/h6-11,23,26H,12-13H2,1-5H3
• InChIKey: XCFSKRXWZRJBEB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The IUPAC name of 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 4070438) is 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

What is the SMILES notation for 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The canonical SMILES for 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccc(C)o2)cc1.

What is the InChIKey of 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The InChIKey is XCFSKRXWZRJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-14-6-9-17(10-7-14)28-24-21(16(3)27-28)23(20-11-8-15(2)30-20)22-18(26-24)12-25(4,5)13-19(22)29/h6-11,23,26H,12-13H2,1-5H3.

What are the key properties of 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 401.51 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 4070438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).