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

C12H11F3N2O3 — CID 14744037

IUPACmethyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H11F3N2O3/c1-20-10(18)9-7-11(19,12(13,14)15)17(16-9)8-5-3-2-4-6-8/h2-6,19H,7H2,1H3
InChIKeyHCYOPLOHDDFYHS-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.68
Rot. Bonds2

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

methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate (PubChem CID 14744037) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
PubChem CID14744037
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Namemethyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H11F3N2O3/c1-20-10(18)9-7-11(19,12(13,14)15)17(16-9)8-5-3-2-4-6-8/h2-6,19H,7H2,1H3
InChIKeyHCYOPLOHDDFYHS-UHFFFAOYSA-N
XLogP1.68
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate (CID 14744037) is methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(c2ccccc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The InChIKey is HCYOPLOHDDFYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-20-10(18)9-7-11(19,12(13,14)15)17(16-9)8-5-3-2-4-6-8/h2-6,19H,7H2,1H3.
What are the key properties of methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate has a molecular weight of 288.22 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 14744037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).