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

C13H12Cl3N3O2 — CID 23039896

IUPACethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIInChI=1S/C13H12Cl3N3O2/c1-3-21-13(20)10-6(2)18-19(12(10)17)11-8(15)4-7(14)5-9(11)16/h4-5H,3,17H2,1-2H3
InChIKeyNMXGZVLPYUCHRL-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.90
Rot. Bonds3

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

ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate (PubChem CID 23039896) has the molecular formula C13H12Cl3N3O2 and a molecular weight of 348.62 g/mol. Its IUPAC name is ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
PubChem CID23039896
Molecular FormulaC13H12Cl3N3O2
Molecular Weight348.62 g/mol
Exact Mass347.00
IUPAC Nameethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIInChI=1S/C13H12Cl3N3O2/c1-3-21-13(20)10-6(2)18-19(12(10)17)11-8(15)4-7(14)5-9(11)16/h4-5H,3,17H2,1-2H3
InChIKeyNMXGZVLPYUCHRL-UHFFFAOYSA-N
XLogP3.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
CID 139229205
ethyl 2,4,6-trichlorobenzoate
CID 91733956
[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
CID 18692535
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
5-amino-3-(2-hydroxyethyl)-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide
CID 11314088
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
4-amino-N,3-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxamide
CID 67267294
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate (CID 23039896) is ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
The InChIKey is NMXGZVLPYUCHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N3O2/c1-3-21-13(20)10-6(2)18-19(12(10)17)11-8(15)4-7(14)5-9(11)16/h4-5H,3,17H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate has a molecular weight of 348.62 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 23039896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).