methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate

C9H10F2N2O3 — CID 84820133

IUPACmethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C9H10F2N2O3/c1-13-4-5(8(12-13)9(10)11)6(14)3-7(15)16-2/h4,9H,3H2,1-2H3
InChIKeyMRFLCHKVXLXROA-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.10
Rot. Bonds4

About methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate

methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate (PubChem CID 84820133) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate
PubChem CID84820133
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Namemethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C9H10F2N2O3/c1-13-4-5(8(12-13)9(10)11)6(14)3-7(15)16-2/h4,9H,3H2,1-2H3
InChIKeyMRFLCHKVXLXROA-UHFFFAOYSA-N
XLogP1.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.10
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-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate (CID 84820133) is methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate is COC(=O)CC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
The InChIKey is MRFLCHKVXLXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-13-4-5(8(12-13)9(10)11)6(14)3-7(15)16-2/h4,9H,3H2,1-2H3.
What are the key properties of methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate has a molecular weight of 232.19 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate is sourced from PubChem (CID 84820133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).