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

C32H31N7O — CID 90671583

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

2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 90671583) has the molecular formula C32H31N7O and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 90671583
• Molecular Formula: C32H31N7O
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(N2C(N)=C(C#N)C(c3c(C)nn(-c4ccccc4)c3-n3ccnc3)C3=C2CC(C)(C)CC3=O)cc1
• InChI: InChI=1S/C32H31N7O/c1-20-10-12-22(13-11-20)38-25-16-32(3,4)17-26(40)29(25)28(24(18-33)30(38)34)27-21(2)36-39(23-8-6-5-7-9-23)31(27)37-15-14-35-19-37/h5-15,19,28H,16-17,34H2,1-4H3
• InChIKey: PCBVVFRETQYDJF-UHFFFAOYSA-N
• XLogP: 5.62
• 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	529.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 90671583) is 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3c(C)nn(-c4ccccc4)c3-n3ccnc3)C3=C2CC(C)(C)CC3=O)cc1.

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

The InChIKey is PCBVVFRETQYDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O/c1-20-10-12-22(13-11-20)38-25-16-32(3,4)17-26(40)29(25)28(24(18-33)30(38)34)27-21(2)36-39(23-8-6-5-7-9-23)31(27)37-15-14-35-19-37/h5-15,19,28H,16-17,34H2,1-4H3.

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

2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 529.65 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 90671583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).