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

C15H17F3N2O3 — CID 171980077

IUPACethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(CC)cc1
InChIInChI=1S/C15H17F3N2O3/c1-3-10-5-7-11(8-6-10)14(22)9-12(15(16,17)18)19-20(14)13(21)23-4-2/h5-8,22H,3-4,9H2,1-2H3
InChIKeyNTLDDWFVMXFCGQ-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.17
Rot. Bonds3

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

ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 171980077) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID171980077
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Nameethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(CC)cc1
InChIInChI=1S/C15H17F3N2O3/c1-3-10-5-7-11(8-6-10)14(22)9-12(15(16,17)18)19-20(14)13(21)23-4-2/h5-8,22H,3-4,9H2,1-2H3
InChIKeyNTLDDWFVMXFCGQ-UHFFFAOYSA-N
XLogP3.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 171980077) is ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCOC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(CC)cc1.
What is the InChIKey of ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is NTLDDWFVMXFCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-3-10-5-7-11(8-6-10)14(22)9-12(15(16,17)18)19-20(14)13(21)23-4-2/h5-8,22H,3-4,9H2,1-2H3.
What are the key properties of ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 171980077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).