4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C30H28N4O3 — CID 91199309

About 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 91199309) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• PubChem CID: 91199309
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• SMILES: CN(C)c1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
• InChI: InChI=1S/C30H28N4O3/c1-32(2)23-14-16-24(17-15-23)33-19-7-9-22-20-21(13-18-27(22)33)8-6-12-26-28(30(36)37)31-34(29(26)35)25-10-4-3-5-11-25/h3-5,8,10-18,20,31H,7,9,19H2,1-2H3,(H,36,37)
• InChIKey: NKDZREAMYWMOAJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 91199309) is 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CN(C)c1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1.

What is the InChIKey of 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The InChIKey is NKDZREAMYWMOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-32(2)23-14-16-24(17-15-23)33-19-7-9-22-20-21(13-18-27(22)33)8-6-12-26-28(30(36)37)31-34(29(26)35)25-10-4-3-5-11-25/h3-5,8,10-18,20,31H,7,9,19H2,1-2H3,(H,36,37).

What are the key properties of 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 91199309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).