6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C27H22N6O2 — CID 135132709

About 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135132709) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 135132709
• Molecular Formula: C27H22N6O2
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.18
• IUPAC Name: 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1ccc2oc(-c3nn(C)c4c3C(c3ccc(-n5ccnc5)cc3)C(C#N)=C(N)O4)c(C)c2c1
• InChI: InChI=1S/C27H22N6O2/c1-15-4-9-21-19(12-15)16(2)25(34-21)24-23-22(20(13-28)26(29)35-27(23)32(3)31-24)17-5-7-18(8-6-17)33-11-10-30-14-33/h4-12,14,22H,29H2,1-3H3
• InChIKey: NUJAFFFUTIDWOA-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 107.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135132709) is 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc2oc(-c3nn(C)c4c3C(c3ccc(-n5ccnc5)cc3)C(C#N)=C(N)O4)c(C)c2c1.

What is the InChIKey of 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is NUJAFFFUTIDWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-15-4-9-21-19(12-15)16(2)25(34-21)24-23-22(20(13-28)26(29)35-27(23)32(3)31-24)17-5-7-18(8-6-17)33-11-10-30-14-33/h4-12,14,22H,29H2,1-3H3.

What are the key properties of 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-4-(4-imidazol-1-ylphenyl)-1-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135132709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).