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

C14H9Cl2F6N3O2 — CID 14300256

IUPACethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H9Cl2F6N3O2/c1-2-27-12(26)8-10(14(20,21)22)24-25(11(8)23)9-6(15)3-5(4-7(9)16)13(17,18)19/h3-4H,2,23H2,1H3
InChIKeyCTENEBHXVAPUFW-UHFFFAOYSA-N
MW436.14 g/mol
LogP4.98
Rot. Bonds3

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

ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 14300256) has the molecular formula C14H9Cl2F6N3O2 and a molecular weight of 436.14 g/mol. Its IUPAC name is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID14300256
Molecular FormulaC14H9Cl2F6N3O2
Molecular Weight436.14 g/mol
Exact Mass435.00
IUPAC Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H9Cl2F6N3O2/c1-2-27-12(26)8-10(14(20,21)22)24-25(11(8)23)9-6(15)3-5(4-7(9)16)13(17,18)19/h3-4H,2,23H2,1H3
InChIKeyCTENEBHXVAPUFW-UHFFFAOYSA-N
XLogP4.98
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.14
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-(3-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylate
CID 2864438
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
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2741094
Ethyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108191
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
2-Ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573937
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
Ethyl 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 11069239
Ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 12660576

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 14300256) is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CTENEBHXVAPUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F6N3O2/c1-2-27-12(26)8-10(14(20,21)22)24-25(11(8)23)9-6(15)3-5(4-7(9)16)13(17,18)19/h3-4H,2,23H2,1H3.
What are the key properties of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 436.14 g/mol, XLogP of 4.98, 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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14300256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).