6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C25H20N4O5 — CID 4775668

About 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 4775668) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 4775668
• Molecular Formula: C25H20N4O5
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.14
• IUPAC Name: 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3c2c(-c2ccco2)nn3-c2ccccc2)cc(OC)c1O
• InChI: InChI=1S/C25H20N4O5/c1-31-18-11-14(12-19(32-2)23(18)30)20-16(13-26)24(27)34-25-21(20)22(17-9-6-10-33-17)28-29(25)15-7-4-3-5-8-15/h3-12,20,30H,27H2,1-2H3
• InChIKey: BYAXZBMVZGFLDC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 128.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 4775668) is 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2c(-c2ccco2)nn3-c2ccccc2)cc(OC)c1O.

What is the InChIKey of 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is BYAXZBMVZGFLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-31-18-11-14(12-19(32-2)23(18)30)20-16(13-26)24(27)34-25-21(20)22(17-9-6-10-33-17)28-29(25)15-7-4-3-5-8-15/h3-12,20,30H,27H2,1-2H3.

What are the key properties of 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 456.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-(furan-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 4775668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).