ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate

C13H9Cl3N4O2 — CID 139229205

IUPACethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C#N
InChIInChI=1S/C13H9Cl3N4O2/c1-2-22-13(21)10-7(5-17)12(18)20(19-10)11-8(15)3-6(14)4-9(11)16/h3-4H,2,18H2,1H3
InChIKeyHFMMJCUMTQXMTK-UHFFFAOYSA-N
MW359.60 g/mol
LogP3.46
Rot. Bonds3

About ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate

ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate (PubChem CID 139229205) has the molecular formula C13H9Cl3N4O2 and a molecular weight of 359.60 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
PubChem CID139229205
Molecular FormulaC13H9Cl3N4O2
Molecular Weight359.60 g/mol
Exact Mass357.98
IUPAC Nameethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C#N
InChIInChI=1S/C13H9Cl3N4O2/c1-2-22-13(21)10-7(5-17)12(18)20(19-10)11-8(15)3-6(14)4-9(11)16/h3-4H,2,18H2,1H3
InChIKeyHFMMJCUMTQXMTK-UHFFFAOYSA-N
XLogP3.46
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide
CID 11381951
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 5-amino-1-(6-chloropyridazin-3-yl)-4-cyanopyrazole-3-carboxylate
CID 11859035
ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
CID 23039896
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate
CID 82589818
ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
CID 82589825
ethyl 4-chloro-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685877
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
CID 18692535
ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
CID 107346828
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate (CID 139229205) is ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C#N.
What is the InChIKey of ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate?
The InChIKey is HFMMJCUMTQXMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4O2/c1-2-22-13(21)10-7(5-17)12(18)20(19-10)11-8(15)3-6(14)4-9(11)16/h3-4H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate?
ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate has a molecular weight of 359.60 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 139229205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).