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

C30H27N3O3 — CID 90770985

IUPAC4-[3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C)cc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)c1
InChIInChI=1S/C30H27N3O3/c1-20-16-21(2)18-25(17-20)32-15-7-9-23-19-22(13-14-27(23)32)8-6-12-26-28(30(35)36)31-33(29(26)34)24-10-4-3-5-11-24/h3-5,8,10-14,16-19,31H,7,9,15H2,1-2H3,(H,35,36)
InChIKeyOYPYQEQLPXAYPD-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.89
Rot. Bonds5

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

4-[3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90770985) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90770985
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name4-[3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C)cc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)c1
InChIInChI=1S/C30H27N3O3/c1-20-16-21(2)18-25(17-20)32-15-7-9-23-19-22(13-14-27(23)32)8-6-12-26-28(30(35)36)31-33(29(26)34)24-10-4-3-5-11-24/h3-5,8,10-14,16-19,31H,7,9,15H2,1-2H3,(H,35,36)
InChIKeyOYPYQEQLPXAYPD-UHFFFAOYSA-N
XLogP5.89
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90770985) is 4-[3-[1-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is Cc1cc(C)cc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)c1.
What is the InChIKey of 4-[3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is OYPYQEQLPXAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-20-16-21(2)18-25(17-20)32-15-7-9-23-19-22(13-14-27(23)32)8-6-12-26-28(30(35)36)31-33(29(26)34)24-10-4-3-5-11-24/h3-5,8,10-14,16-19,31H,7,9,15H2,1-2H3,(H,35,36).
What are the key properties of 4-[3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[1-(3,5-dimethylphenyl)-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 477.56 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3,5-dimethylphenyl)-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 90770985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).