ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate

C8H10FN3O3 — CID 81298632

IUPACethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cc(C(N)=O)cn1
InChIInChI=1S/C8H10FN3O3/c1-2-15-8(14)6(9)12-4-5(3-11-12)7(10)13/h3-4,6H,2H2,1H3,(H2,10,13)
InChIKeyKLSLCEMHZOXBLP-UHFFFAOYSA-N
MW215.18 g/mol
LogP0.01
Rot. Bonds4

About ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate

ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate (PubChem CID 81298632) has the molecular formula C8H10FN3O3 and a molecular weight of 215.18 g/mol. Its IUPAC name is ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate
PubChem CID81298632
Molecular FormulaC8H10FN3O3
Molecular Weight215.18 g/mol
Exact Mass215.07
IUPAC Nameethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cc(C(N)=O)cn1
InChIInChI=1S/C8H10FN3O3/c1-2-15-8(14)6(9)12-4-5(3-11-12)7(10)13/h3-4,6H,2H2,1H3,(H2,10,13)
InChIKeyKLSLCEMHZOXBLP-UHFFFAOYSA-N
XLogP0.01
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate (CID 81298632) is ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1cc(C(N)=O)cn1.
What is the InChIKey of ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate?
The InChIKey is KLSLCEMHZOXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O3/c1-2-15-8(14)6(9)12-4-5(3-11-12)7(10)13/h3-4,6H,2H2,1H3,(H2,10,13).
What are the key properties of ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate?
ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate has a molecular weight of 215.18 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81298632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).