2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C31H28ClN7O — CID 90671586

About 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 90671586) has the molecular formula C31H28ClN7O and a molecular weight of 550.07 g/mol. Its IUPAC name is 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 90671586
• Molecular Formula: C31H28ClN7O
• Molecular Weight: 550.07 g/mol
• Exact Mass: 549.20
• IUPAC Name: 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C31H28ClN7O/c1-19-26(30(37-14-13-35-18-37)39(36-19)22-7-5-4-6-8-22)27-23(17-33)29(34)38(21-11-9-20(32)10-12-21)24-15-31(2,3)16-25(40)28(24)27/h4-14,18,27H,15-16,34H2,1-3H3
• InChIKey: PTFYLKHZXWRLDG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.07
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 90671586) is 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is PTFYLKHZXWRLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O/c1-19-26(30(37-14-13-35-18-37)39(36-19)22-7-5-4-6-8-22)27-23(17-33)29(34)38(21-11-9-20(32)10-12-21)24-15-31(2,3)16-25(40)28(24)27/h4-14,18,27H,15-16,34H2,1-3H3.

What are the key properties of 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 550.07 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 90671586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).