3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one

C26H20N4O3 — CID 53491316

About 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one

3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one (PubChem CID 53491316) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
• PubChem CID: 53491316
• Molecular Formula: C26H20N4O3
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.15
• IUPAC Name: 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
• SMILES: Cc1c(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cc3ccccc3oc2=O)cnn1C
• InChI: InChI=1S/C26H20N4O3/c1-17-22(15-27-29(17)2)25-19(16-30(28-25)20-9-4-3-5-10-20)12-13-23(31)21-14-18-8-6-7-11-24(18)33-26(21)32/h3-16H,1-2H3/b13-12+
• InChIKey: VZHCDFGEWPOOQM-OUKQBFOZSA-N
• XLogP: 4.58
• TPSA: 82.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one?

The IUPAC name of 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one (CID 53491316) is 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one.

What is the SMILES notation for 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one?

The canonical SMILES for 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one is Cc1c(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cc3ccccc3oc2=O)cnn1C.

What is the InChIKey of 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one?

The InChIKey is VZHCDFGEWPOOQM-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-17-22(15-27-29(17)2)25-19(16-30(28-25)20-9-4-3-5-10-20)12-13-23(31)21-14-18-8-6-7-11-24(18)33-26(21)32/h3-16H,1-2H3/b13-12+.

What are the key properties of 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one?

3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one has a molecular weight of 436.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 53491316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).