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

C5H5F3N2O — CID 90863165

IUPAC5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C5H5F3N2O/c1-2-3(5(6,7)8)4(11)10-9-2/h1H3,(H2,9,10,11)
InChIKeyZKSRQYVQWZXYOW-UHFFFAOYSA-N
MW166.10 g/mol
LogP1.03
Rot. Bonds

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

5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 90863165) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID90863165
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC Name5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C5H5F3N2O/c1-2-3(5(6,7)8)4(11)10-9-2/h1H3,(H2,9,10,11)
InChIKeyZKSRQYVQWZXYOW-UHFFFAOYSA-N
XLogP1.03
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 90863165) is 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is ZKSRQYVQWZXYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c1-2-3(5(6,7)8)4(11)10-9-2/h1H3,(H2,9,10,11).
What are the key properties of 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 166.10 g/mol, XLogP of 1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90863165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).