2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

C21H19N5O3 — CID 135646350

About 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (PubChem CID 135646350) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
• PubChem CID: 135646350
• Molecular Formula: C21H19N5O3
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.15
• IUPAC Name: 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
• SMILES: Cc1nn(-c2ccccc2C(=O)O)c2c1C(c1ncc[nH]1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C21H19N5O3/c1-11-16-18(19-22-9-10-23-19)17-13(6-4-8-15(17)27)24-20(16)26(25-11)14-7-3-2-5-12(14)21(28)29/h2-3,5,7,9-10,18,24H,4,6,8H2,1H3,(H,22,23)(H,28,29)
• InChIKey: FPINKJKVZDIUQA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The IUPAC name of 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (CID 135646350) is 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.

What is the SMILES notation for 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The canonical SMILES for 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is Cc1nn(-c2ccccc2C(=O)O)c2c1C(c1ncc[nH]1)C1=C(CCCC1=O)N2.

What is the InChIKey of 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The InChIKey is FPINKJKVZDIUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-11-16-18(19-22-9-10-23-19)17-13(6-4-8-15(17)27)24-20(16)26(25-11)14-7-3-2-5-12(14)21(28)29/h2-3,5,7,9-10,18,24H,4,6,8H2,1H3,(H,22,23)(H,28,29).

What are the key properties of 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid has a molecular weight of 389.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is sourced from PubChem (CID 135646350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).