2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C13H12Cl3N3O2 — CID 818335

IUPAC2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H12Cl3N3O2/c1-8-10(17-12(21)13(14,15)16)11(20)19(18(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,17,21)
InChIKeySYMDVHPUAWGGHG-UHFFFAOYSA-N
MW348.62 g/mol
LogP2.79
Rot. Bonds2

About 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 818335) has the molecular formula C13H12Cl3N3O2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID818335
Molecular FormulaC13H12Cl3N3O2
Molecular Weight348.62 g/mol
Exact Mass347.00
IUPAC Name2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H12Cl3N3O2/c1-8-10(17-12(21)13(14,15)16)11(20)19(18(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,17,21)
InChIKeySYMDVHPUAWGGHG-UHFFFAOYSA-N
XLogP2.79
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3266318
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
ethenyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844252
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 119261452
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 35864182

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 818335) is 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is SYMDVHPUAWGGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N3O2/c1-8-10(17-12(21)13(14,15)16)11(20)19(18(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,17,21).
What are the key properties of 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 348.62 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 818335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).