2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide

C22H20Cl3N3O2 — CID 142544561

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
SMILESCc1c(C(=O)C(=O)NCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N3O2/c1-12(2)11-26-22(30)21(29)19-13(3)20(14-4-6-15(23)7-5-14)28(27-19)18-9-8-16(24)10-17(18)25/h4-10,12H,11H2,1-3H3,(H,26,30)
InChIKeyDOJWSGNKCRXGGH-UHFFFAOYSA-N
MW464.78 g/mol
LogP5.76
Rot. Bonds6

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide (PubChem CID 142544561) has the molecular formula C22H20Cl3N3O2 and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
PubChem CID142544561
Molecular FormulaC22H20Cl3N3O2
Molecular Weight464.78 g/mol
Exact Mass463.06
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
SMILESCc1c(C(=O)C(=O)NCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N3O2/c1-12(2)11-26-22(30)21(29)19-13(3)20(14-4-6-15(23)7-5-14)28(27-19)18-9-8-16(24)10-17(18)25/h4-10,12H,11H2,1-3H3,(H,26,30)
InChIKeyDOJWSGNKCRXGGH-UHFFFAOYSA-N
XLogP5.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
N-(1-amino-4-methyl-1-oxopentan-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25261165
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide (CID 142544561) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide is Cc1c(C(=O)C(=O)NCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
The InChIKey is DOJWSGNKCRXGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O2/c1-12(2)11-26-22(30)21(29)19-13(3)20(14-4-6-15(23)7-5-14)28(27-19)18-9-8-16(24)10-17(18)25/h4-10,12H,11H2,1-3H3,(H,26,30).
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide has a molecular weight of 464.78 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide is sourced from PubChem (CID 142544561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).