5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C15H17F3N2O2 — CID 117123765

IUPAC5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1CO
InChIInChI=1S/C15H17F3N2O2/c1-14(2,3)12-11(8-21)13(22)20(19-12)10-6-4-5-9(7-10)15(16,17)18/h4-7,19,21H,8H2,1-3H3
InChIKeyXZTFVOFROMWAQZ-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.97
Rot. Bonds2

About 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 117123765) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID117123765
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1CO
InChIInChI=1S/C15H17F3N2O2/c1-14(2,3)12-11(8-21)13(22)20(19-12)10-6-4-5-9(7-10)15(16,17)18/h4-7,19,21H,8H2,1-3H3
InChIKeyXZTFVOFROMWAQZ-UHFFFAOYSA-N
XLogP2.97
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 59707171
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103994862
2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1H-thieno[3,2-c]pyrazol-3-one
CID 10424092
[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 39369333
2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66021501
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
CID 20513822
5-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 66022293
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 117123765) is 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC(C)(C)c1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1CO.
What is the InChIKey of 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is XZTFVOFROMWAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-14(2,3)12-11(8-21)13(22)20(19-12)10-6-4-5-9(7-10)15(16,17)18/h4-7,19,21H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 314.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 117123765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).