ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate

C12H8Cl2F3N3O2 — CID 14517405

IUPACethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(F)c(F)c(Cl)c(F)c2Cl)c1N
InChIInChI=1S/C12H8Cl2F3N3O2/c1-2-22-12(21)4-3-19-20(11(4)18)10-6(14)7(15)5(13)8(16)9(10)17/h3H,2,18H2,1H3
InChIKeyVHJBOEXFYXUVQU-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.36
Rot. Bonds3

About ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate (PubChem CID 14517405) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate
PubChem CID14517405
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Nameethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(F)c(F)c(Cl)c(F)c2Cl)c1N
InChIInChI=1S/C12H8Cl2F3N3O2/c1-2-22-12(21)4-3-19-20(11(4)18)10-6(14)7(15)5(13)8(16)9(10)17/h3H,2,18H2,1H3
InChIKeyVHJBOEXFYXUVQU-UHFFFAOYSA-N
XLogP3.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270
ethyl 5-amino-1-(5,6-dimethylpyrazin-2-yl)pyrazole-4-carboxylate
CID 82192656
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 134108717
ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate
CID 625309
2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
CID 3376847
ethyl 5-amino-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 14051868
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
CID 170994647

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate (CID 14517405) is ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2c(F)c(F)c(Cl)c(F)c2Cl)c1N.
What is the InChIKey of ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate?
The InChIKey is VHJBOEXFYXUVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c1-2-22-12(21)4-3-19-20(11(4)18)10-6(14)7(15)5(13)8(16)9(10)17/h3H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate has a molecular weight of 354.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14517405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).