tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate

C16H17FN2O4 — CID 171826271

IUPACtert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate
SMILESCn1ccc(Oc2ccc(F)c(C(=O)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C16H17FN2O4/c1-16(2,3)23-15(21)14(20)11-9-10(5-6-12(11)17)22-13-7-8-19(4)18-13/h5-9H,1-4H3
InChIKeyATTLMASMBXYBPH-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate

tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate (PubChem CID 171826271) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate
PubChem CID171826271
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Nametert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate
SMILESCn1ccc(Oc2ccc(F)c(C(=O)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C16H17FN2O4/c1-16(2,3)23-15(21)14(20)11-9-10(5-6-12(11)17)22-13-7-8-19(4)18-13/h5-9H,1-4H3
InChIKeyATTLMASMBXYBPH-UHFFFAOYSA-N
XLogP2.88
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate (CID 171826271) is tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate is Cn1ccc(Oc2ccc(F)c(C(=O)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate?
The InChIKey is ATTLMASMBXYBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-16(2,3)23-15(21)14(20)11-9-10(5-6-12(11)17)22-13-7-8-19(4)18-13/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate?
tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate has a molecular weight of 320.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate is sourced from PubChem (CID 171826271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).