6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H15IN4O — CID 21177783

About 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 21177783) has the molecular formula C20H15IN4O and a molecular weight of 454.27 g/mol. Its IUPAC name is 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 21177783
• Molecular Formula: C20H15IN4O
• Molecular Weight: 454.27 g/mol
• Exact Mass: 454.03
• IUPAC Name: 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(-c2ccccc2)c2c1C(c1ccccc1I)C(C#N)=C(N)O2
• InChI: InChI=1S/C20H15IN4O/c1-12-17-18(14-9-5-6-10-16(14)21)15(11-22)19(23)26-20(17)25(24-12)13-7-3-2-4-8-13/h2-10,18H,23H2,1H3
• InChIKey: OQIACAUGIVOZDS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.27
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 21177783) is 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1ccccc1I)C(C#N)=C(N)O2.

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

The InChIKey is OQIACAUGIVOZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IN4O/c1-12-17-18(14-9-5-6-10-16(14)21)15(11-22)19(23)26-20(17)25(24-12)13-7-3-2-4-8-13/h2-10,18H,23H2,1H3.

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

6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 454.27 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 21177783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).