4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one

C34H28N4O2 — CID 86583045

IUPAC4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
SMILESCc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIInChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3
InChIKeyYPPSMYLMSKHYAY-UHFFFAOYSA-N
MW524.62 g/mol
LogP6.49
Rot. Bonds5

About 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one

4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one (PubChem CID 86583045) has the molecular formula C34H28N4O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
PubChem CID86583045
Molecular FormulaC34H28N4O2
Molecular Weight524.62 g/mol
Exact Mass524.22
IUPAC Name4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
SMILESCc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIInChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3
InChIKeyYPPSMYLMSKHYAY-UHFFFAOYSA-N
XLogP6.49
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(3-methylphenyl)-4-quinolinecarboxamide
CID 1220156
8-methyl-N-[3-[methyl-[3-[(8-methylacridine-4-carbonyl)amino]propyl]amino]propyl]acridine-4-carboxamide
CID 10603394
1-methyl-N-[3-[methyl-[3-[(1-methylacridine-4-carbonyl)amino]propyl]amino]propyl]acridine-4-carboxamide
CID 10603395
N-[3-[3-[(5,8-dimethylacridine-4-carbonyl)amino]propyl-methylamino]propyl]-5,8-dimethylacridine-4-carboxamide
CID 10603794
N-[3-[3-[(1,5-dimethylacridine-4-carbonyl)amino]propyl-methylamino]propyl]-1,5-dimethylacridine-4-carboxamide
CID 10627576
3-methyl-N-[3-[methyl-[3-[(3-methylacridine-4-carbonyl)amino]propyl]amino]propyl]acridine-4-carboxamide
CID 11801413
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenyl-4-quinolinecarboxamide
CID 4059213
6-[4-(Dimethylamino)phenacyl]phenanthridine
CID 11515641
6-methyl-N-[3-[methyl-[3-[(6-methylacridine-4-carbonyl)amino]propyl]amino]propyl]acridine-4-carboxamide
CID 10603393
N-[2-(dimethylamino)ethyl]-15-methyl-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-12-carboxamide
CID 10713486
N'-(3,4-dimethylacridin-9-yl)-3-methylbenzohydrazide
CID 25066229
7-(4-Acetamidophenyl)-4-(phenylamino)quinoline-3-carboxamide
CID 44444539

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The IUPAC name of 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one (CID 86583045) is 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one is Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1.
What is the InChIKey of 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The InChIKey is YPPSMYLMSKHYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3.
What are the key properties of 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one has a molecular weight of 524.62 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 86583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).