4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C33H31N3O3 — CID 90730604

IUPAC4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1cccc(C)c1N1c2ccc(C=C=Cc3c(C(=O)O)[nH]n(-c4ccccc4)c3=O)cc2CC2CCCC21
InChIInChI=1S/C33H31N3O3/c1-21-9-6-10-22(2)31(21)35-28-16-8-12-24(28)20-25-19-23(17-18-29(25)35)11-7-15-27-30(33(38)39)34-36(32(27)37)26-13-4-3-5-14-26/h3-6,9-11,13-15,17-19,24,28,34H,8,12,16,20H2,1-2H3,(H,38,39)
InChIKeyZWFDFLZRTJLCBC-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.67
Rot. Bonds5

About 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90730604) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90730604
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1cccc(C)c1N1c2ccc(C=C=Cc3c(C(=O)O)[nH]n(-c4ccccc4)c3=O)cc2CC2CCCC21
InChIInChI=1S/C33H31N3O3/c1-21-9-6-10-22(2)31(21)35-28-16-8-12-24(28)20-25-19-23(17-18-29(25)35)11-7-15-27-30(33(38)39)34-36(32(27)37)26-13-4-3-5-14-26/h3-6,9-11,13-15,17-19,24,28,34H,8,12,16,20H2,1-2H3,(H,38,39)
InChIKeyZWFDFLZRTJLCBC-UHFFFAOYSA-N
XLogP6.67
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 ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90730604) is 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is Cc1cccc(C)c1N1c2ccc(C=C=Cc3c(C(=O)O)[nH]n(-c4ccccc4)c3=O)cc2CC2CCCC21.
What is the InChIKey of 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZWFDFLZRTJLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-21-9-6-10-22(2)31(21)35-28-16-8-12-24(28)20-25-19-23(17-18-29(25)35)11-7-15-27-30(33(38)39)34-36(32(27)37)26-13-4-3-5-14-26/h3-6,9-11,13-15,17-19,24,28,34H,8,12,16,20H2,1-2H3,(H,38,39).
What are the key properties of 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 517.63 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,6-dimethylphenyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90730604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).