methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate

C14H15F3N2O3 — CID 3362294

IUPACmethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCCc1ccc(C2=CC(O)(C(F)(F)F)N(C(=O)OC)N2)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/h4-8,18,21H,3H2,1-2H3
InChIKeyCGUWPFCECSQGAB-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.43
Rot. Bonds2

About methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate

methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (PubChem CID 3362294) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
PubChem CID3362294
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCCc1ccc(C2=CC(O)(C(F)(F)F)N(C(=O)OC)N2)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/h4-8,18,21H,3H2,1-2H3
InChIKeyCGUWPFCECSQGAB-UHFFFAOYSA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (CID 3362294) is methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is CCc1ccc(C2=CC(O)(C(F)(F)F)N(C(=O)OC)N2)cc1.
What is the InChIKey of methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The InChIKey is CGUWPFCECSQGAB-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/h4-8,18,21H,3H2,1-2H3.
What are the key properties of methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 3362294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).