ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate

C9H13N3O3 — CID 61393833

IUPACethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccn[nH]1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)4-3-8(13)11-7-5-6-10-12-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyQNNDRQJHNSYUAM-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.69
Rot. Bonds5

About ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate

ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate (PubChem CID 61393833) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate
PubChem CID61393833
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccn[nH]1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)4-3-8(13)11-7-5-6-10-12-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyQNNDRQJHNSYUAM-UHFFFAOYSA-N
XLogP0.69
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate (CID 61393833) is ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate is CCOC(=O)CCC(=O)Nc1ccn[nH]1.
What is the InChIKey of ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate?
The InChIKey is QNNDRQJHNSYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-15-9(14)4-3-8(13)11-7-5-6-10-12-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate?
ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate has a molecular weight of 211.22 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(1H-pyrazol-5-ylamino)butanoate is sourced from PubChem (CID 61393833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).