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

C12H11F3N2O2 — CID 117123353

IUPAC4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1CO
InChIInChI=1S/C12H11F3N2O2/c1-7-10(6-18)11(19)17(16-7)9-4-2-3-8(5-9)12(13,14)15/h2-5,16,18H,6H2,1H3
InChIKeyMSLPCKSWXYZXPA-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.99
Rot. Bonds2

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

4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 117123353) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID117123353
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1CO
InChIInChI=1S/C12H11F3N2O2/c1-7-10(6-18)11(19)17(16-7)9-4-2-3-8(5-9)12(13,14)15/h2-5,16,18H,6H2,1H3
InChIKeyMSLPCKSWXYZXPA-UHFFFAOYSA-N
XLogP1.99
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765
5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 59707171
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 39369333
5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 46834058
3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
CID 135484044
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
5-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 66022293
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
CID 20513822

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 117123353) is 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1CO.
What is the InChIKey of 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is MSLPCKSWXYZXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-10(6-18)11(19)17(16-7)9-4-2-3-8(5-9)12(13,14)15/h2-5,16,18H,6H2,1H3.
What are the key properties of 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 272.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 117123353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).