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

C20H14Cl2N4O — CID 983475

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

(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 983475) has the molecular formula C20H14Cl2N4O and a molecular weight of 397.27 g/mol. Its IUPAC name is (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 983475
• Molecular Formula: C20H14Cl2N4O
• Molecular Weight: 397.27 g/mol
• Exact Mass: 396.05
• IUPAC Name: (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2
• InChI: InChI=1S/C20H14Cl2N4O/c1-11-17-18(12-7-8-15(21)16(22)9-12)14(10-23)19(24)27-20(17)26(25-11)13-5-3-2-4-6-13/h2-9,18H,24H2,1H3/t18-/m0/s1
• InChIKey: QFYPKWZVEZTGLU-SFHVURJKSA-N
• XLogP: 4.71
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.27
LogP ≤ 5	4.71
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 (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 983475) is (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2.

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

The InChIKey is QFYPKWZVEZTGLU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H14Cl2N4O/c1-11-17-18(12-7-8-15(21)16(22)9-12)14(10-23)19(24)27-20(17)26(25-11)13-5-3-2-4-6-13/h2-9,18H,24H2,1H3/t18-/m0/s1.

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

(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 397.27 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 983475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).