5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one

C12H11F3N2O — CID 141273226

IUPAC5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c1-7-10(11(18)17-16-7)6-8-3-2-4-9(5-8)12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyDVFDBXFKLMJJPK-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.62
Rot. Bonds2

About 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 141273226) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
PubChem CID141273226
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c1-7-10(11(18)17-16-7)6-8-3-2-4-9(5-8)12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyDVFDBXFKLMJJPK-UHFFFAOYSA-N
XLogP2.62
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 83950321
2-methyl-6-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carbonitrile
CID 129080140
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 46834058
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(ethoxymethyl)-5-ethyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 24776873
5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 1485847
2-[6-oxo-4-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-2-yl]acetamide
CID 137078821
6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
CID 135909907
3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 123448222

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one (CID 141273226) is 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is DVFDBXFKLMJJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-7-10(11(18)17-16-7)6-8-3-2-4-9(5-8)12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18).
What are the key properties of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 256.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 141273226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).