methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate

C9H9F3N2O3 — CID 46949973

IUPACmethyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H9F3N2O3/c1-14-5(6(15)4-8(16)17-2)3-7(13-14)9(10,11)12/h3H,4H2,1-2H3
InChIKeyUOLRTZSSBYHGIG-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.18
Rot. Bonds3

About methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate

methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate (PubChem CID 46949973) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate
PubChem CID46949973
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Namemethyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H9F3N2O3/c1-14-5(6(15)4-8(16)17-2)3-7(13-14)9(10,11)12/h3H,4H2,1-2H3
InChIKeyUOLRTZSSBYHGIG-UHFFFAOYSA-N
XLogP1.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate (CID 46949973) is methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate is COC(=O)CC(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate?
The InChIKey is UOLRTZSSBYHGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-14-5(6(15)4-8(16)17-2)3-7(13-14)9(10,11)12/h3H,4H2,1-2H3.
What are the key properties of methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate?
methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate has a molecular weight of 250.18 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 46949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).