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

C29H25N3O3 — CID 90715792

IUPAC4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C29H25N3O3/c1-20-12-15-23(16-13-20)31-18-6-8-22-19-21(14-17-26(22)31)7-5-11-25-27(29(34)35)30-32(28(25)33)24-9-3-2-4-10-24/h2-4,7,9-17,19,30H,6,8,18H2,1H3,(H,34,35)
InChIKeyFCJSBJXKESOJOX-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.58
Rot. Bonds5

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

4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90715792) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[3-[1-(4-methylphenyl)-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-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90715792
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C29H25N3O3/c1-20-12-15-23(16-13-20)31-18-6-8-22-19-21(14-17-26(22)31)7-5-11-25-27(29(34)35)30-32(28(25)33)24-9-3-2-4-10-24/h2-4,7,9-17,19,30H,6,8,18H2,1H3,(H,34,35)
InChIKeyFCJSBJXKESOJOX-UHFFFAOYSA-N
XLogP5.58
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90715792) is 4-[3-[1-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is Cc1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1.
What is the InChIKey of 4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is FCJSBJXKESOJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-20-12-15-23(16-13-20)31-18-6-8-22-19-21(14-17-26(22)31)7-5-11-25-27(29(34)35)30-32(28(25)33)24-9-3-2-4-10-24/h2-4,7,9-17,19,30H,6,8,18H2,1H3,(H,34,35).
What are the key properties of 4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[1-(4-methylphenyl)-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 463.54 g/mol, XLogP of 5.58, 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-methylphenyl)-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 90715792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).