3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one

C30H24N4O4 — CID 170835613

About 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one

3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 170835613) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one
• PubChem CID: 170835613
• Molecular Formula: C30H24N4O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc1
• InChI: InChI=1S/C30H24N4O4/c1-19(35)34-27(17-26(31-34)24-16-21-8-6-7-11-28(21)38-30(24)36)25-18-33(22-9-4-3-5-10-22)32-29(25)20-12-14-23(37-2)15-13-20/h3-16,18,27H,17H2,1-2H3
• InChIKey: GTNQHAUAUHACEY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 89.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one?

The IUPAC name of 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 170835613) is 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one.

What is the SMILES notation for 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one?

The canonical SMILES for 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one is COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc1.

What is the InChIKey of 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one?

The InChIKey is GTNQHAUAUHACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-19(35)34-27(17-26(31-34)24-16-21-8-6-7-11-28(21)38-30(24)36)25-18-33(22-9-4-3-5-10-22)32-29(25)20-12-14-23(37-2)15-13-20/h3-16,18,27H,17H2,1-2H3.

What are the key properties of 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one?

3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 504.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 170835613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).