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

C22H18Cl2N4O — CID 45101085

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

6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 45101085) has the molecular formula C22H18Cl2N4O and a molecular weight of 425.32 g/mol. Its IUPAC name is 6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 45101085
• Molecular Formula: C22H18Cl2N4O
• Molecular Weight: 425.32 g/mol
• Exact Mass: 424.09
• IUPAC Name: 6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: CC(C)c1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
• InChI: InChI=1S/C22H18Cl2N4O/c1-12(2)20-19-18(15-9-8-13(23)10-17(15)24)16(11-25)21(26)29-22(19)28(27-20)14-6-4-3-5-7-14/h3-10,12,18H,26H2,1-2H3
• InChIKey: KKGDDMHMUTZMDK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.32
LogP ≤ 5	5.52
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'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 45101085) is 6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for 6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CC(C)c1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2.

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

The InChIKey is KKGDDMHMUTZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O/c1-12(2)20-19-18(15-9-8-13(23)10-17(15)24)16(11-25)21(26)29-22(19)28(27-20)14-6-4-3-5-7-14/h3-10,12,18H,26H2,1-2H3.

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

6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 425.32 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 45101085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).