sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate

C8H7F2N2NaO5 — CID 156696153

IUPACsodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate
SMILESCOC(=O)c1cc(OC(F)(F)C(=O)[O-])nn1C.[Na+]
InChIInChI=1S/C8H8F2N2O5.Na/c1-12-4(6(13)16-2)3-5(11-12)17-8(9,10)7(14)15;/h3H,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyUAVMWJITQMQYHE-UHFFFAOYSA-M
MW272.14 g/mol
LogP-4.07
Rot. Bonds4

About sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate

sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate (PubChem CID 156696153) has the molecular formula C8H7F2N2NaO5 and a molecular weight of 272.14 g/mol. Its IUPAC name is sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate.

Molecular Properties

Compound Namesodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate
PubChem CID156696153
Molecular FormulaC8H7F2N2NaO5
Molecular Weight272.14 g/mol
Exact Mass272.02
IUPAC Namesodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate
SMILESCOC(=O)c1cc(OC(F)(F)C(=O)[O-])nn1C.[Na+]
InChIInChI=1S/C8H8F2N2O5.Na/c1-12-4(6(13)16-2)3-5(11-12)17-8(9,10)7(14)15;/h3H,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyUAVMWJITQMQYHE-UHFFFAOYSA-M
XLogP-4.07
TPSA93.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 5-4.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate?
The IUPAC name of sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate (CID 156696153) is sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate.
What is the SMILES notation for sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate?
The canonical SMILES for sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate is COC(=O)c1cc(OC(F)(F)C(=O)[O-])nn1C.[Na+].
What is the InChIKey of sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate?
The InChIKey is UAVMWJITQMQYHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8F2N2O5.Na/c1-12-4(6(13)16-2)3-5(11-12)17-8(9,10)7(14)15;/h3H,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate?
sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate has a molecular weight of 272.14 g/mol, XLogP of -4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-difluoro-2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)oxyacetate is sourced from PubChem (CID 156696153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).