ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate

C17H17Cl2F3N2O3 — CID 129199172

IUPACethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
SMILESC=C(OCC)C1(C(F)(F)F)CC(C(=O)OCC)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2F3N2O3/c1-4-26-10(3)16(17(20,21)22)9-13(15(25)27-5-2)23-24(16)14-7-6-11(18)8-12(14)19/h6-8H,3-5,9H2,1-2H3
InChIKeyXVGIHFGJCMYHHA-UHFFFAOYSA-N
MW425.23 g/mol
LogP4.97
Rot. Bonds6

About ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate

ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate (PubChem CID 129199172) has the molecular formula C17H17Cl2F3N2O3 and a molecular weight of 425.23 g/mol. Its IUPAC name is ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
PubChem CID129199172
Molecular FormulaC17H17Cl2F3N2O3
Molecular Weight425.23 g/mol
Exact Mass424.06
IUPAC Nameethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
SMILESC=C(OCC)C1(C(F)(F)F)CC(C(=O)OCC)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2F3N2O3/c1-4-26-10(3)16(17(20,21)22)9-13(15(25)27-5-2)23-24(16)14-7-6-11(18)8-12(14)19/h6-8H,3-5,9H2,1-2H3
InChIKeyXVGIHFGJCMYHHA-UHFFFAOYSA-N
XLogP4.97
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate (CID 129199172) is ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate is C=C(OCC)C1(C(F)(F)F)CC(C(=O)OCC)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The InChIKey is XVGIHFGJCMYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3N2O3/c1-4-26-10(3)16(17(20,21)22)9-13(15(25)27-5-2)23-24(16)14-7-6-11(18)8-12(14)19/h6-8H,3-5,9H2,1-2H3.
What are the key properties of ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate has a molecular weight of 425.23 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 129199172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).