ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate

C9H11Cl2N3O3 — CID 2807856

IUPACethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(Cl)Cl
InChIInChI=1S/C9H11Cl2N3O3/c1-3-17-9(16)5-4-12-14(2)7(5)13-8(15)6(10)11/h4,6H,3H2,1-2H3,(H,13,15)
InChIKeyLZPJTKMQJILHDI-UHFFFAOYSA-N
MW280.11 g/mol
LogP1.34
Rot. Bonds4

About ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 2807856) has the molecular formula C9H11Cl2N3O3 and a molecular weight of 280.11 g/mol. Its IUPAC name is ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID2807856
Molecular FormulaC9H11Cl2N3O3
Molecular Weight280.11 g/mol
Exact Mass279.02
IUPAC Nameethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(Cl)Cl
InChIInChI=1S/C9H11Cl2N3O3/c1-3-17-9(16)5-4-12-14(2)7(5)13-8(15)6(10)11/h4,6H,3H2,1-2H3,(H,13,15)
InChIKeyLZPJTKMQJILHDI-UHFFFAOYSA-N
XLogP1.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate
CID 44574653
ethyl 5-[(2,2-dimethylpropanoyl)amino]-1-{2-[(2,2-dimethylpropanoyl)oxy]ethyl}-1H-pyrazole-4-carboxylate
CID 3244478
ethyl 4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 135741791
Ethyl 5-[(2-chloro-2,2-difluoroacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 172450360
ethyl 5-(2-chloroacetamido)-1-methyl-1H-pyrazole-4-carboxylate
CID 22695601
Ethyl 5-propanamido-1-[2-(propanoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 45106288
Ethyl 1-acetyl-5-aminopyrazole-4-carboxylate
CID 4652436
Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135513254
Ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate
CID 75444084
Ethyl 6-fluoro-5,7-dihydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 153506635
Ethyl 3-formamido-1-methylpyrazole-4-carboxylate
CID 13926559
Ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate
CID 75484583

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate (CID 2807856) is ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)C(Cl)Cl.
What is the InChIKey of ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is LZPJTKMQJILHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O3/c1-3-17-9(16)5-4-12-14(2)7(5)13-8(15)6(10)11/h4,6H,3H2,1-2H3,(H,13,15).
What are the key properties of ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 280.11 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2-dichloroacetyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2807856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).