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

C10H12F2N2O3 — CID 84820135

IUPACethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C10H12F2N2O3/c1-3-17-8(16)4-7(15)6-5-14(2)13-9(6)10(11)12/h5,10H,3-4H2,1-2H3
InChIKeyBIRCPDQXXAFNNA-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.49
Rot. Bonds5

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

ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate (PubChem CID 84820135) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate
PubChem CID84820135
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Nameethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C10H12F2N2O3/c1-3-17-8(16)4-7(15)6-5-14(2)13-9(6)10(11)12/h5,10H,3-4H2,1-2H3
InChIKeyBIRCPDQXXAFNNA-UHFFFAOYSA-N
XLogP1.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.49
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 ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate (CID 84820135) is ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
The InChIKey is BIRCPDQXXAFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-3-17-8(16)4-7(15)6-5-14(2)13-9(6)10(11)12/h5,10H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate?
ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate has a molecular weight of 246.21 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate is sourced from PubChem (CID 84820135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).