ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate

C17H28F2N2O2 — CID 152706176

IUPACethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate
SMILESCCOC(=O)CCCCCCCCCc1cn(C)nc1C(F)F
InChIInChI=1S/C17H28F2N2O2/c1-3-23-15(22)12-10-8-6-4-5-7-9-11-14-13-21(2)20-16(14)17(18)19/h13,17H,3-12H2,1-2H3
InChIKeyZSPSJHLSTDGZJK-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.58
Rot. Bonds12

About ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate

ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate (PubChem CID 152706176) has the molecular formula C17H28F2N2O2 and a molecular weight of 330.42 g/mol. Its IUPAC name is ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate.

Molecular Properties

Compound Nameethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate
PubChem CID152706176
Molecular FormulaC17H28F2N2O2
Molecular Weight330.42 g/mol
Exact Mass330.21
IUPAC Nameethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate
SMILESCCOC(=O)CCCCCCCCCc1cn(C)nc1C(F)F
InChIInChI=1S/C17H28F2N2O2/c1-3-23-15(22)12-10-8-6-4-5-7-9-11-14-13-21(2)20-16(14)17(18)19/h13,17H,3-12H2,1-2H3
InChIKeyZSPSJHLSTDGZJK-UHFFFAOYSA-N
XLogP4.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate?
The IUPAC name of ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate (CID 152706176) is ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate.
What is the SMILES notation for ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate?
The canonical SMILES for ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate is CCOC(=O)CCCCCCCCCc1cn(C)nc1C(F)F.
What is the InChIKey of ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate?
The InChIKey is ZSPSJHLSTDGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N2O2/c1-3-23-15(22)12-10-8-6-4-5-7-9-11-14-13-21(2)20-16(14)17(18)19/h13,17H,3-12H2,1-2H3.
What are the key properties of ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate?
ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate has a molecular weight of 330.42 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate is sourced from PubChem (CID 152706176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).