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

C13H10Cl2F3N3O2 — CID 22618477

IUPACethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H10Cl2F3N3O2/c1-2-23-12(22)9-5-10(19)21(20-9)11-7(14)3-6(4-8(11)15)13(16,17)18/h3-5H,2,19H2,1H3
InChIKeyJNZBLOGUGIEXGN-UHFFFAOYSA-N
MW368.14 g/mol
LogP3.96
Rot. Bonds3

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

ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 22618477) has the molecular formula C13H10Cl2F3N3O2 and a molecular weight of 368.14 g/mol. Its IUPAC name is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID22618477
Molecular FormulaC13H10Cl2F3N3O2
Molecular Weight368.14 g/mol
Exact Mass367.01
IUPAC Nameethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H10Cl2F3N3O2/c1-2-23-12(22)9-5-10(19)21(20-9)11-7(14)3-6(4-8(11)15)13(16,17)18/h3-5H,2,19H2,1H3
InChIKeyJNZBLOGUGIEXGN-UHFFFAOYSA-N
XLogP3.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.14
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 22618477) is ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is JNZBLOGUGIEXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N3O2/c1-2-23-12(22)9-5-10(19)21(20-9)11-7(14)3-6(4-8(11)15)13(16,17)18/h3-5H,2,19H2,1H3.
What are the key properties of ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 368.14 g/mol, XLogP of 3.96, 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]pyrazole-3-carboxylate is sourced from PubChem (CID 22618477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).