ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C19H14ClF3N2O2 — CID 58345406

IUPACethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-27-18(26)16-11-17(12-5-3-6-13(9-12)19(21,22)23)25(24-16)15-8-4-7-14(20)10-15/h3-11H,2H2,1H3
InChIKeyHMNKTVSGDFWDMY-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.39
Rot. Bonds4

About ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 58345406) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID58345406
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Nameethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-27-18(26)16-11-17(12-5-3-6-13(9-12)19(21,22)23)25(24-16)15-8-4-7-14(20)10-15/h3-11H,2H2,1H3
InChIKeyHMNKTVSGDFWDMY-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 58345406) is ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is HMNKTVSGDFWDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-2-27-18(26)16-11-17(12-5-3-6-13(9-12)19(21,22)23)25(24-16)15-8-4-7-14(20)10-15/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 394.78 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58345406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).