2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C29H22N4O4 — CID 166111541

About 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111541) has the molecular formula C29H22N4O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166111541
• Molecular Formula: C29H22N4O4
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.16
• IUPAC Name: 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnn(-c4cccc(C#N)c4)c3)cc(=O)c2c1
• InChI: InChI=1S/C29H22N4O4/c1-17-10-23(18(2)32-25-9-4-3-8-22(25)29(35)36)28-24(11-17)26(34)13-27(37-28)20-15-31-33(16-20)21-7-5-6-19(12-21)14-30/h3-13,15-16,18,32H,1-2H3,(H,35,36)
• InChIKey: YFXIZBGOLNSDJY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 121.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111541) is 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnn(-c4cccc(C#N)c4)c3)cc(=O)c2c1.

What is the InChIKey of 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is YFXIZBGOLNSDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4/c1-17-10-23(18(2)32-25-9-4-3-8-22(25)29(35)36)28-24(11-17)26(34)13-27(37-28)20-15-31-33(16-20)21-7-5-6-19(12-21)14-30/h3-13,15-16,18,32H,1-2H3,(H,35,36).

What are the key properties of 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 490.52 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).