ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate

C10H13F2N3O3 — CID 112743130

IUPACethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)Nc1cn(C)nc1C
InChIInChI=1S/C10H13F2N3O3/c1-4-18-9(17)10(11,12)8(16)13-7-5-15(3)14-6(7)2/h5H,4H2,1-3H3,(H,13,16)
InChIKeyZSZPRCUKDJYAJQ-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.87
Rot. Bonds4

About ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate

ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate (PubChem CID 112743130) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate
PubChem CID112743130
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Nameethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)Nc1cn(C)nc1C
InChIInChI=1S/C10H13F2N3O3/c1-4-18-9(17)10(11,12)8(16)13-7-5-15(3)14-6(7)2/h5H,4H2,1-3H3,(H,13,16)
InChIKeyZSZPRCUKDJYAJQ-UHFFFAOYSA-N
XLogP0.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate (CID 112743130) is ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)Nc1cn(C)nc1C.
What is the InChIKey of ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate?
The InChIKey is ZSZPRCUKDJYAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-4-18-9(17)10(11,12)8(16)13-7-5-15(3)14-6(7)2/h5H,4H2,1-3H3,(H,13,16).
What are the key properties of ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate?
ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate has a molecular weight of 261.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,3-dimethylpyrazol-4-yl)amino]-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 112743130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).