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

C14H15F3N2O3 — CID 3152320

IUPACmethyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCc1ccc(C2=NN(C(=O)OC)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H15F3N2O3/c1-3-9-4-6-10(7-5-9)11-8-13(21,14(15,16)17)19(18-11)12(20)22-2/h4-7,21H,3,8H2,1-2H3
InChIKeyQLAYQSFFZBNXHJ-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.68
Rot. Bonds2

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

methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 3152320) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID3152320
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCc1ccc(C2=NN(C(=O)OC)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H15F3N2O3/c1-3-9-4-6-10(7-5-9)11-8-13(21,14(15,16)17)19(18-11)12(20)22-2/h4-7,21H,3,8H2,1-2H3
InChIKeyQLAYQSFFZBNXHJ-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 3152320) is methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCc1ccc(C2=NN(C(=O)OC)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is QLAYQSFFZBNXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-3-9-4-6-10(7-5-9)11-8-13(21,14(15,16)17)19(18-11)12(20)22-2/h4-7,21H,3,8H2,1-2H3.
What are the key properties of methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 3152320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).