ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C14H9Cl2F3N4O2 — CID 11069239

IUPACethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H9Cl2F3N4O2/c1-2-25-13(24)10-9(5-20)22-23(12(10)21)11-7(15)3-6(4-8(11)16)14(17,18)19/h3-4H,2,21H2,1H3
InChIKeyWFBLDECEMUZEJR-UHFFFAOYSA-N
MW393.15 g/mol
LogP3.83
Rot. Bonds3

About ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 11069239) has the molecular formula C14H9Cl2F3N4O2 and a molecular weight of 393.15 g/mol. Its IUPAC name is ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID11069239
Molecular FormulaC14H9Cl2F3N4O2
Molecular Weight393.15 g/mol
Exact Mass392.01
IUPAC Nameethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H9Cl2F3N4O2/c1-2-25-13(24)10-9(5-20)22-23(12(10)21)11-7(15)3-6(4-8(11)16)14(17,18)19/h3-4H,2,21H2,1H3
InChIKeyWFBLDECEMUZEJR-UHFFFAOYSA-N
XLogP3.83
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.15
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]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

Methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 18668832
Ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 44394646
Ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108193
Ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108194
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(3-methoxycarbonylphenyl)pyrazole
CID 9868606
Ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylate
CID 10199885
5-Amino-4-carbamoyl-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-trifluoromethylpyrazole
CID 10223062
5-Amino-1-(2,6-dichloro-4-trifluoromethyl-phenyl)-4-carbethoxy-pyrazole
CID 13561847
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 14179228
Ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate
CID 14280201
Ethyl 5-amino-1-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 14300250
5-Amino-4-carboxy-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-trifluoromethylpyrazole
CID 14300252

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 11069239) is ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is WFBLDECEMUZEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N4O2/c1-2-25-13(24)10-9(5-20)22-23(12(10)21)11-7(15)3-6(4-8(11)16)14(17,18)19/h3-4H,2,21H2,1H3.
What are the key properties of ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 393.15 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11069239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).