methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C18H13F3N2O3 — CID 142686017

IUPACmethyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2nc(C(F)(F)F)cc2-c2ccccc2)ccc1O
InChIInChI=1S/C18H13F3N2O3/c1-26-17(25)13-9-12(7-8-15(13)24)23-14(11-5-3-2-4-6-11)10-16(22-23)18(19,20)21/h2-10,24H,1H3
InChIKeyVUBWVUYNKALYFG-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.05
Rot. Bonds3

About methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 142686017) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID142686017
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2nc(C(F)(F)F)cc2-c2ccccc2)ccc1O
InChIInChI=1S/C18H13F3N2O3/c1-26-17(25)13-9-12(7-8-15(13)24)23-14(11-5-3-2-4-6-11)10-16(22-23)18(19,20)21/h2-10,24H,1H3
InChIKeyVUBWVUYNKALYFG-UHFFFAOYSA-N
XLogP4.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 142686017) is methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1cc(-n2nc(C(F)(F)F)cc2-c2ccccc2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is VUBWVUYNKALYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-26-17(25)13-9-12(7-8-15(13)24)23-14(11-5-3-2-4-6-11)10-16(22-23)18(19,20)21/h2-10,24H,1H3.
What are the key properties of methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 362.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 142686017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).