ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate

C10H16FN3O2 — CID 115774794

IUPACethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate
SMILESCCOC(=O)C(F)C(C)Nc1ccn(C)n1
InChIInChI=1S/C10H16FN3O2/c1-4-16-10(15)9(11)7(2)12-8-5-6-14(3)13-8/h5-7,9H,4H2,1-3H3,(H,12,13)
InChIKeyRFCHWLHWJQVJPZ-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.12
Rot. Bonds5

About ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate

ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate (PubChem CID 115774794) has the molecular formula C10H16FN3O2 and a molecular weight of 229.25 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate
PubChem CID115774794
Molecular FormulaC10H16FN3O2
Molecular Weight229.25 g/mol
Exact Mass229.12
IUPAC Nameethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate
SMILESCCOC(=O)C(F)C(C)Nc1ccn(C)n1
InChIInChI=1S/C10H16FN3O2/c1-4-16-10(15)9(11)7(2)12-8-5-6-14(3)13-8/h5-7,9H,4H2,1-3H3,(H,12,13)
InChIKeyRFCHWLHWJQVJPZ-UHFFFAOYSA-N
XLogP1.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate?
The IUPAC name of ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate (CID 115774794) is ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate.
What is the SMILES notation for ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate?
The canonical SMILES for ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate is CCOC(=O)C(F)C(C)Nc1ccn(C)n1.
What is the InChIKey of ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate?
The InChIKey is RFCHWLHWJQVJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2/c1-4-16-10(15)9(11)7(2)12-8-5-6-14(3)13-8/h5-7,9H,4H2,1-3H3,(H,12,13).
What are the key properties of ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate?
ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate has a molecular weight of 229.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate is sourced from PubChem (CID 115774794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).