4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C32H31N3O3 — CID 90958610

IUPAC4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(N2CCCC(C)(C)c3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C32H31N3O3/c1-22-13-16-24(17-14-22)34-20-8-19-32(2,3)27-21-23(15-18-28(27)34)9-7-12-26-29(31(37)38)33-35(30(26)36)25-10-5-4-6-11-25/h4-6,9-18,21,33H,8,19-20H2,1-3H3,(H,37,38)
InChIKeySNGDZCCHHLVHSO-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.71
Rot. Bonds5

About 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90958610) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90958610
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Name4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(N2CCCC(C)(C)c3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C32H31N3O3/c1-22-13-16-24(17-14-22)34-20-8-19-32(2,3)27-21-23(15-18-28(27)34)9-7-12-26-29(31(37)38)33-35(30(26)36)25-10-5-4-6-11-25/h4-6,9-18,21,33H,8,19-20H2,1-3H3,(H,37,38)
InChIKeySNGDZCCHHLVHSO-UHFFFAOYSA-N
XLogP6.71
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91239070
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
4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91199309
3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
CID 91065692
4-[3-[5-carboxy-2-(4-carboxyphenyl)-3-oxo-1H-pyrazol-4-yl]propa-1,2-dienyl]-2-(4-carboxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 90901291
4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid
CID 54369153
N-methyl-4-[5-[5-(methylcarbamoyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-3-(2-oxopyrrolidin-1-yl)penta-1,3,4-trienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 91350769
4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid
CID 91203854
4-[6-chloro-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91482049
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 20576669
ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 158139778

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90958610) is 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is Cc1ccc(N2CCCC(C)(C)c3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1.
What is the InChIKey of 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is SNGDZCCHHLVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-22-13-16-24(17-14-22)34-20-8-19-32(2,3)27-21-23(15-18-28(27)34)9-7-12-26-29(31(37)38)33-35(30(26)36)25-10-5-4-6-11-25/h4-6,9-18,21,33H,8,19-20H2,1-3H3,(H,37,38).
What are the key properties of 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-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 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90958610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).