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

C7H9F3N2O — CID 83398736

IUPAC4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)c1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C7H9F3N2O/c1-3(2)4-5(7(8,9)10)11-12-6(4)13/h3H,1-2H3,(H2,11,12,13)
InChIKeyDXMNPQMSWBHVJZ-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.85
Rot. Bonds1

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

4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 83398736) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID83398736
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)c1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C7H9F3N2O/c1-3(2)4-5(7(8,9)10)11-12-6(4)13/h3H,1-2H3,(H2,11,12,13)
InChIKeyDXMNPQMSWBHVJZ-UHFFFAOYSA-N
XLogP1.85
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 83398736) is 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CC(C)c1c(C(F)(F)F)[nH][nH]c1=O.
What is the InChIKey of 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is DXMNPQMSWBHVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-3(2)4-5(7(8,9)10)11-12-6(4)13/h3H,1-2H3,(H2,11,12,13).
What are the key properties of 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 194.16 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 83398736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).