2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile

C31H20FN5O3 — CID 139218410

About 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile

2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile (PubChem CID 139218410) has the molecular formula C31H20FN5O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile
• PubChem CID: 139218410
• Molecular Formula: C31H20FN5O3
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.16
• IUPAC Name: 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile
• SMILES: Cc1cccc2c(O)c(-c3cc(-c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(C#N)c(N)n3)c(=O)oc12
• InChI: InChI=1S/C31H20FN5O3/c1-17-6-5-9-21-28(38)26(31(39)40-29(17)21)25-14-22(23(15-33)30(34)35-25)24-16-37(20-7-3-2-4-8-20)36-27(24)18-10-12-19(32)13-11-18/h2-14,16,38H,1H3,(H2,34,35)
• InChIKey: ZWSQEJWBRVPXHW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 130.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	5.98
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-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile (CID 139218410) is 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile is Cc1cccc2c(O)c(-c3cc(-c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(C#N)c(N)n3)c(=O)oc12.

What is the InChIKey of 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile?

The InChIKey is ZWSQEJWBRVPXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FN5O3/c1-17-6-5-9-21-28(38)26(31(39)40-29(17)21)25-14-22(23(15-33)30(34)35-25)24-16-37(20-7-3-2-4-8-20)36-27(24)18-10-12-19(32)13-11-18/h2-14,16,38H,1H3,(H2,34,35).

What are the key properties of 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile?

2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile has a molecular weight of 529.53 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 139218410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).