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

C32H31N3O3 — CID 91114521

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

4-[3-[1-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 91114521) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[3-[1-(4-tert-butylphenyl)-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-tert-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• PubChem CID: 91114521
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: 4-[3-[1-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• SMILES: CC(C)(C)c1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
• InChI: InChI=1S/C32H31N3O3/c1-32(2,3)24-15-17-25(18-16-24)34-20-8-10-23-21-22(14-19-28(23)34)9-7-13-27-29(31(37)38)33-35(30(27)36)26-11-5-4-6-12-26/h4-6,9,11-19,21,33H,8,10,20H2,1-3H3,(H,37,38)
• InChIKey: REVOHYJYTYIXDL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 78.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-tert-butylphenyl)-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-tert-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 91114521) is 4-[3-[1-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CC(C)(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-tert-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The InChIKey is REVOHYJYTYIXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-32(2,3)24-15-17-25(18-16-24)34-20-8-10-23-21-22(14-19-28(23)34)9-7-13-27-29(31(37)38)33-35(30(27)36)26-11-5-4-6-12-26/h4-6,9,11-19,21,33H,8,10,20H2,1-3H3,(H,37,38).

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

4-[3-[1-(4-tert-butylphenyl)-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 505.62 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(4-tert-butylphenyl)-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 91114521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).