2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile

C31H21N5O3 — CID 139218406

About 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile

2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile (PubChem CID 139218406) has the molecular formula C31H21N5O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
• PubChem CID: 139218406
• Molecular Formula: C31H21N5O3
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)cc1
• InChI: InChI=1S/C31H21N5O3/c1-18-11-13-19(14-12-18)28-24(17-36(35-28)20-7-3-2-4-8-20)22-15-25(34-30(33)23(22)16-32)27-29(37)21-9-5-6-10-26(21)39-31(27)38/h2-15,17,37H,1H3,(H2,33,34)
• InChIKey: WFTKBOZEKKHNDJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 130.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile (CID 139218406) is 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile is Cc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)cc1.

What is the InChIKey of 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile?

The InChIKey is WFTKBOZEKKHNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O3/c1-18-11-13-19(14-12-18)28-24(17-36(35-28)20-7-3-2-4-8-20)22-15-25(34-30(33)23(22)16-32)27-29(37)21-9-5-6-10-26(21)39-31(27)38/h2-15,17,37H,1H3,(H2,33,34).

What are the key properties of 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile?

2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile has a molecular weight of 511.54 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 139218406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).