2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide

C14H14Cl3N3O2 — CID 1070678

IUPAC2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide
SMILESCC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C14H14Cl3N3O2/c1-14(2,3)13(22)18-10-6-11(21)20(19-10)12-8(16)4-7(15)5-9(12)17/h4-5H,6H2,1-3H3,(H,18,19,22)
InChIKeyYCYWROSNEOCQKO-UHFFFAOYSA-N
MW362.64 g/mol
LogP3.86
Rot. Bonds1

About 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide

2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide (PubChem CID 1070678) has the molecular formula C14H14Cl3N3O2 and a molecular weight of 362.64 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide
PubChem CID1070678
Molecular FormulaC14H14Cl3N3O2
Molecular Weight362.64 g/mol
Exact Mass361.02
IUPAC Name2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide
SMILESCC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C14H14Cl3N3O2/c1-14(2,3)13(22)18-10-6-11(21)20(19-10)12-8(16)4-7(15)5-9(12)17/h4-5H,6H2,1-3H3,(H,18,19,22)
InChIKeyYCYWROSNEOCQKO-UHFFFAOYSA-N
XLogP3.86
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

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Related Compounds

3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-(2,4,6-trichlorophenyl)-
CID 270746
ST51022620
CID 2825130
1-(3-Chlorophenyl)-3-methacrylamido-2-pyrazolin-5-one
CID 4150135
N-(4,4-Dibromo-5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-YL)-2,2-dimethylpropanamide
CID 3772396
N-[5-oxo-1-(2,4,6-trichlorophenyl)-2-pyrazolin-3-yl]acetamide
CID 4497701
N-(4,5-Dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl)methacrylamide
CID 81859
1-(2,4,6-Trichlorophenyl)-3-acetylamino-4-bromo-5-oxo-2-pyrazoline
CID 12994776
1-(2,5-Dichlorophenyl)-3-methacryloylamino-2-pyrazolin-5-one
CID 13627545
1-(2,3-Dichlorophenyl)-3-methacryloylamino-2-pyrazoline-5-one
CID 13627549
5-amino-2-(2-chlorophenyl)-4H-pyrazol-3-one
CID 20565209
5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one
CID 101318528
3-(Tert-butyl)-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one
CID 2832865

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide (CID 1070678) is 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide is CC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
The InChIKey is YCYWROSNEOCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O2/c1-14(2,3)13(22)18-10-6-11(21)20(19-10)12-8(16)4-7(15)5-9(12)17/h4-5H,6H2,1-3H3,(H,18,19,22).
What are the key properties of 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide has a molecular weight of 362.64 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide is sourced from PubChem (CID 1070678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).