ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate

C8H11N3O3 — CID 2807822

IUPACethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate
SMILESCCOC(=O)CC(=O)Nc1ccn[nH]1
InChIInChI=1S/C8H11N3O3/c1-2-14-8(13)5-7(12)10-6-3-4-9-11-6/h3-4H,2,5H2,1H3,(H2,9,10,11,12)
InChIKeyYQGNRERLSAOKJL-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.30
Rot. Bonds4

About ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate

ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate (PubChem CID 2807822) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate
PubChem CID2807822
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Nameethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate
SMILESCCOC(=O)CC(=O)Nc1ccn[nH]1
InChIInChI=1S/C8H11N3O3/c1-2-14-8(13)5-7(12)10-6-3-4-9-11-6/h3-4H,2,5H2,1H3,(H2,9,10,11,12)
InChIKeyYQGNRERLSAOKJL-UHFFFAOYSA-N
XLogP0.30
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-oxo-3-(1H-pyrazol-5-ylamino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate (CID 2807822) is ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate is CCOC(=O)CC(=O)Nc1ccn[nH]1.
What is the InChIKey of ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate?
The InChIKey is YQGNRERLSAOKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-2-14-8(13)5-7(12)10-6-3-4-9-11-6/h3-4H,2,5H2,1H3,(H2,9,10,11,12).
What are the key properties of ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate?
ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate has a molecular weight of 197.19 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate is sourced from PubChem (CID 2807822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).