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

C14H15F3N2O3 — CID 3152310

IUPACethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(C)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-3-22-12(20)19-13(21,14(15,16)17)8-11(18-19)10-6-4-9(2)5-7-10/h4-7,21H,3,8H2,1-2H3
InChIKeyWRFRKUUPZBLDQT-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.81
Rot. Bonds2

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

ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 3152310) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID3152310
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Nameethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(C)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-3-22-12(20)19-13(21,14(15,16)17)8-11(18-19)10-6-4-9(2)5-7-10/h4-7,21H,3,8H2,1-2H3
InChIKeyWRFRKUUPZBLDQT-UHFFFAOYSA-N
XLogP2.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 3152310) is ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCOC(=O)N1N=C(c2ccc(C)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is WRFRKUUPZBLDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-3-22-12(20)19-13(21,14(15,16)17)8-11(18-19)10-6-4-9(2)5-7-10/h4-7,21H,3,8H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 3152310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).