4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid

C33H31N3O3 — CID 90733130

IUPAC4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5cccc6c5CCCC6)c4=O)ccc32)cc1
InChIInChI=1S/C33H31N3O3/c1-22-14-17-26(18-15-22)35-20-6-10-25-21-23(16-19-29(25)35)7-4-12-28-31(33(38)39)34-36(32(28)37)30-13-5-9-24-8-2-3-11-27(24)30/h5,7,9,12-19,21,34H,2-3,6,8,10-11,20H2,1H3,(H,38,39)
InChIKeyRVXGNRHMYFPXDC-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.46
Rot. Bonds5

About 4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid

4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 90733130) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 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-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID90733130
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5cccc6c5CCCC6)c4=O)ccc32)cc1
InChIInChI=1S/C33H31N3O3/c1-22-14-17-26(18-15-22)35-20-6-10-25-21-23(16-19-29(25)35)7-4-12-28-31(33(38)39)34-36(32(28)37)30-13-5-9-24-8-2-3-11-27(24)30/h5,7,9,12-19,21,34H,2-3,6,8,10-11,20H2,1H3,(H,38,39)
InChIKeyRVXGNRHMYFPXDC-UHFFFAOYSA-N
XLogP6.46
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid with MolForge

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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-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid (CID 90733130) is 4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid is Cc1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5cccc6c5CCCC6)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-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RVXGNRHMYFPXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-22-14-17-26(18-15-22)35-20-6-10-25-21-23(16-19-29(25)35)7-4-12-28-31(33(38)39)34-36(32(28)37)30-13-5-9-24-8-2-3-11-27(24)30/h5,7,9,12-19,21,34H,2-3,6,8,10-11,20H2,1H3,(H,38,39).
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-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid?
4-[3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 517.63 g/mol, XLogP of 6.46, 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-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90733130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).