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

C14H9Cl2F3N4O2 — CID 22618439

IUPACethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C14H9Cl2F3N4O2/c1-2-25-13(24)10-7(5-20)12(21)23(22-10)11-8(15)3-6(4-9(11)16)14(17,18)19/h3-4H,2,21H2,1H3
InChIKeyRNIXFINMGJTKQM-UHFFFAOYSA-N
MW393.15 g/mol
LogP3.83
Rot. Bonds3

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

ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 22618439) has the molecular formula C14H9Cl2F3N4O2 and a molecular weight of 393.15 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID22618439
Molecular FormulaC14H9Cl2F3N4O2
Molecular Weight393.15 g/mol
Exact Mass392.01
IUPAC Nameethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C14H9Cl2F3N4O2/c1-2-25-13(24)10-7(5-20)12(21)23(22-10)11-8(15)3-6(4-9(11)16)14(17,18)19/h3-4H,2,21H2,1H3
InChIKeyRNIXFINMGJTKQM-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 22618439) is ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N.
What is the InChIKey of ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is RNIXFINMGJTKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N4O2/c1-2-25-13(24)10-7(5-20)12(21)23(22-10)11-8(15)3-6(4-9(11)16)14(17,18)19/h3-4H,2,21H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-amino-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-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-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 22618439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).