ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C13H12ClF3N2O3 — CID 56695052

IUPACethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF3N2O3/c1-2-22-11(20)19-12(21,7-10(18-19)13(15,16)17)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3
InChIKeyNJWGEUKROPJZLP-UHFFFAOYSA-N
MW336.70 g/mol
LogP3.27
Rot. Bonds2

About ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate

ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 56695052) has the molecular formula C13H12ClF3N2O3 and a molecular weight of 336.70 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID56695052
Molecular FormulaC13H12ClF3N2O3
Molecular Weight336.70 g/mol
Exact Mass336.05
IUPAC Nameethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF3N2O3/c1-2-22-11(20)19-12(21,7-10(18-19)13(15,16)17)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3
InChIKeyNJWGEUKROPJZLP-UHFFFAOYSA-N
XLogP3.27
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 56695052) is ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCOC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is NJWGEUKROPJZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O3/c1-2-22-11(20)19-12(21,7-10(18-19)13(15,16)17)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 336.70 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 56695052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).