ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate

C14H11Cl2F3N2O2 — CID 102591424

IUPACethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(-c2cc(C(F)(F)F)ccc2Cl)nn1C
InChIInChI=1S/C14H11Cl2F3N2O2/c1-3-23-13(22)12-10(16)11(20-21(12)2)8-6-7(14(17,18)19)4-5-9(8)15/h4-6H,3H2,1-2H3
InChIKeyGCXAFAAFDFQUEZ-UHFFFAOYSA-N
MW367.15 g/mol
LogP4.59
Rot. Bonds3

About ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate

ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate (PubChem CID 102591424) has the molecular formula C14H11Cl2F3N2O2 and a molecular weight of 367.15 g/mol. Its IUPAC name is ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
PubChem CID102591424
Molecular FormulaC14H11Cl2F3N2O2
Molecular Weight367.15 g/mol
Exact Mass366.01
IUPAC Nameethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(-c2cc(C(F)(F)F)ccc2Cl)nn1C
InChIInChI=1S/C14H11Cl2F3N2O2/c1-3-23-13(22)12-10(16)11(20-21(12)2)8-6-7(14(17,18)19)4-5-9(8)15/h4-6H,3H2,1-2H3
InChIKeyGCXAFAAFDFQUEZ-UHFFFAOYSA-N
XLogP4.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate (CID 102591424) is ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(-c2cc(C(F)(F)F)ccc2Cl)nn1C.
What is the InChIKey of ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is GCXAFAAFDFQUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N2O2/c1-3-23-13(22)12-10(16)11(20-21(12)2)8-6-7(14(17,18)19)4-5-9(8)15/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 367.15 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 102591424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).