1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one

C9H12F3N4O2+ — CID 118197386

IUPAC1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one
SMILESCn1nc(N2CC[N+](C)(O)C2=O)cc1C(F)(F)F
InChIInChI=1S/C9H12F3N4O2/c1-14-6(9(10,11)12)5-7(13-14)15-3-4-16(2,18)8(15)17/h5,18H,3-4H2,1-2H3/q+1
InChIKeyBLXXOUQREWMVLR-UHFFFAOYSA-N
MW265.21 g/mol
LogP1.21
Rot. Bonds1

About 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one

1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one (PubChem CID 118197386) has the molecular formula C9H12F3N4O2+ and a molecular weight of 265.21 g/mol. Its IUPAC name is 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one.

Molecular Properties

Compound Name1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one
PubChem CID118197386
Molecular FormulaC9H12F3N4O2+
Molecular Weight265.21 g/mol
Exact Mass265.09
IUPAC Name1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one
SMILESCn1nc(N2CC[N+](C)(O)C2=O)cc1C(F)(F)F
InChIInChI=1S/C9H12F3N4O2/c1-14-6(9(10,11)12)5-7(13-14)15-3-4-16(2,18)8(15)17/h5,18H,3-4H2,1-2H3/q+1
InChIKeyBLXXOUQREWMVLR-UHFFFAOYSA-N
XLogP1.21
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one?
The IUPAC name of 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one (CID 118197386) is 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one.
What is the SMILES notation for 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one?
The canonical SMILES for 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one is Cn1nc(N2CC[N+](C)(O)C2=O)cc1C(F)(F)F.
What is the InChIKey of 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one?
The InChIKey is BLXXOUQREWMVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N4O2/c1-14-6(9(10,11)12)5-7(13-14)15-3-4-16(2,18)8(15)17/h5,18H,3-4H2,1-2H3/q+1.
What are the key properties of 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one?
1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one has a molecular weight of 265.21 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazolidin-1-ium-2-one is sourced from PubChem (CID 118197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).