1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one

C10H13F3N2O — CID 58242738

IUPAC1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-6(2)8-4-9(10(11,12)13)15(14-8)5-7(3)16/h4,6H,5H2,1-3H3
InChIKeyVMTSLPBAVZCACQ-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.61
Rot. Bonds3

About 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one

1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one (PubChem CID 58242738) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
PubChem CID58242738
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-6(2)8-4-9(10(11,12)13)15(14-8)5-7(3)16/h4,6H,5H2,1-3H3
InChIKeyVMTSLPBAVZCACQ-UHFFFAOYSA-N
XLogP2.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one (CID 58242738) is 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one is CC(=O)Cn1nc(C(C)C)cc1C(F)(F)F.
What is the InChIKey of 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The InChIKey is VMTSLPBAVZCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-6(2)8-4-9(10(11,12)13)15(14-8)5-7(3)16/h4,6H,5H2,1-3H3.
What are the key properties of 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one has a molecular weight of 234.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 58242738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).