2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one

C35H27N3O3 — CID 150606189

About 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one

2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one (PubChem CID 150606189) has the molecular formula C35H27N3O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one
• PubChem CID: 150606189
• Molecular Formula: C35H27N3O3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one
• SMILES: CCc1c(-c2cc3c(ccc4ccccc43)oc2=O)nc2c(c(C)nn2-c2ccccc2)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C35H27N3O3/c1-4-26-32(23-14-17-25(40-3)18-15-23)31-21(2)37-38(24-11-6-5-7-12-24)34(31)36-33(26)29-20-28-27-13-9-8-10-22(27)16-19-30(28)41-35(29)39/h5-20H,4H2,1-3H3
• InChIKey: ISXRYHOIBHTMKA-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one?

The IUPAC name of 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one (CID 150606189) is 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one.

What is the SMILES notation for 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one?

The canonical SMILES for 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one is CCc1c(-c2cc3c(ccc4ccccc43)oc2=O)nc2c(c(C)nn2-c2ccccc2)c1-c1ccc(OC)cc1.

What is the InChIKey of 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one?

The InChIKey is ISXRYHOIBHTMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O3/c1-4-26-32(23-14-17-25(40-3)18-15-23)31-21(2)37-38(24-11-6-5-7-12-24)34(31)36-33(26)29-20-28-27-13-9-8-10-22(27)16-19-30(28)41-35(29)39/h5-20H,4H2,1-3H3.

What are the key properties of 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one?

2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one has a molecular weight of 537.62 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 150606189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).