ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate

C15H17N3O2 — CID 778685

IUPACethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate
SMILESCCOC(=O)C/C(C)=N/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O2/c1-3-20-15(19)9-12(2)17-13-10-16-18(11-13)14-7-5-4-6-8-14/h4-8,10-11H,3,9H2,1-2H3/b17-12+
InChIKeyPEAUPAQZIFYXIK-SFQUDFHCSA-N
MW271.32 g/mol
LogP2.92
Rot. Bonds5

About ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate

ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate (PubChem CID 778685) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate.

Molecular Properties

Compound Nameethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate
PubChem CID778685
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate
SMILESCCOC(=O)C/C(C)=N/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O2/c1-3-20-15(19)9-12(2)17-13-10-16-18(11-13)14-7-5-4-6-8-14/h4-8,10-11H,3,9H2,1-2H3/b17-12+
InChIKeyPEAUPAQZIFYXIK-SFQUDFHCSA-N
XLogP2.92
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-phenylpyrazol-4-yl)iminobutanoate?
The IUPAC name of ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate (CID 778685) is ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate.
What is the SMILES notation for ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate?
The canonical SMILES for ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate is CCOC(=O)C/C(C)=N/c1cnn(-c2ccccc2)c1.
What is the InChIKey of ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate?
The InChIKey is PEAUPAQZIFYXIK-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-20-15(19)9-12(2)17-13-10-16-18(11-13)14-7-5-4-6-8-14/h4-8,10-11H,3,9H2,1-2H3/b17-12+.
What are the key properties of ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate?
ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate has a molecular weight of 271.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate is sourced from PubChem (CID 778685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).