ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate

C8H11F2N3O2 — CID 135374366

IUPACethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)n1cc(N)c(C)n1
InChIInChI=1S/C8H11F2N3O2/c1-3-15-7(14)8(9,10)13-4-6(11)5(2)12-13/h4H,3,11H2,1-2H3
InChIKeyYPQRMRKEKKAWQW-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.89
Rot. Bonds3

About ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate

ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate (PubChem CID 135374366) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate
PubChem CID135374366
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Nameethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)n1cc(N)c(C)n1
InChIInChI=1S/C8H11F2N3O2/c1-3-15-7(14)8(9,10)13-4-6(11)5(2)12-13/h4H,3,11H2,1-2H3
InChIKeyYPQRMRKEKKAWQW-UHFFFAOYSA-N
XLogP0.89
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate (CID 135374366) is ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)n1cc(N)c(C)n1.
What is the InChIKey of ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate?
The InChIKey is YPQRMRKEKKAWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-3-15-7(14)8(9,10)13-4-6(11)5(2)12-13/h4H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate?
ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate has a molecular weight of 219.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate is sourced from PubChem (CID 135374366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).