ethyl 3-(1H-pyrazol-4-ylimino)butanoate

C9H13N3O2 — CID 54158661

IUPACethyl 3-(1H-pyrazol-4-ylimino)butanoate
SMILESCCOC(=O)C/C(C)=N/c1cn[nH]c1
InChIInChI=1S/C9H13N3O2/c1-3-14-9(13)4-7(2)12-8-5-10-11-6-8/h5-6H,3-4H2,1-2H3,(H,10,11)/b12-7+
InChIKeyOMWFWLHLNSMRGM-KPKJPENVSA-N
MW195.22 g/mol
LogP1.46
Rot. Bonds4

About ethyl 3-(1H-pyrazol-4-ylimino)butanoate

ethyl 3-(1H-pyrazol-4-ylimino)butanoate (PubChem CID 54158661) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 3-(1H-pyrazol-4-ylimino)butanoate.

Molecular Properties

Compound Nameethyl 3-(1H-pyrazol-4-ylimino)butanoate
PubChem CID54158661
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 3-(1H-pyrazol-4-ylimino)butanoate
SMILESCCOC(=O)C/C(C)=N/c1cn[nH]c1
InChIInChI=1S/C9H13N3O2/c1-3-14-9(13)4-7(2)12-8-5-10-11-6-8/h5-6H,3-4H2,1-2H3,(H,10,11)/b12-7+
InChIKeyOMWFWLHLNSMRGM-KPKJPENVSA-N
XLogP1.46
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-pyrazol-4-ylimino)butanoate?
The IUPAC name of ethyl 3-(1H-pyrazol-4-ylimino)butanoate (CID 54158661) is ethyl 3-(1H-pyrazol-4-ylimino)butanoate.
What is the SMILES notation for ethyl 3-(1H-pyrazol-4-ylimino)butanoate?
The canonical SMILES for ethyl 3-(1H-pyrazol-4-ylimino)butanoate is CCOC(=O)C/C(C)=N/c1cn[nH]c1.
What is the InChIKey of ethyl 3-(1H-pyrazol-4-ylimino)butanoate?
The InChIKey is OMWFWLHLNSMRGM-KPKJPENVSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-14-9(13)4-7(2)12-8-5-10-11-6-8/h5-6H,3-4H2,1-2H3,(H,10,11)/b12-7+.
What are the key properties of ethyl 3-(1H-pyrazol-4-ylimino)butanoate?
ethyl 3-(1H-pyrazol-4-ylimino)butanoate has a molecular weight of 195.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-pyrazol-4-ylimino)butanoate is sourced from PubChem (CID 54158661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).