ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate

C16H22N6O2 — CID 139524203

IUPACethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILES[H]/N=C(\C)n1nc(-n2nc(C)c(CCC(=O)OCC)c2C)cc/c1=N\[H]
InChIInChI=1S/C16H22N6O2/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14(18)22(20-15)12(4)17/h7-8,17-18H,5-6,9H2,1-4H3/b17-12+,18-14+
InChIKeyUBWGTVKJCGHQRV-NXGXIAAHSA-N
MW330.39 g/mol
LogP1.51
Rot. Bonds5

About ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate

ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 139524203) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID139524203
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nameethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILES[H]/N=C(\C)n1nc(-n2nc(C)c(CCC(=O)OCC)c2C)cc/c1=N\[H]
InChIInChI=1S/C16H22N6O2/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14(18)22(20-15)12(4)17/h7-8,17-18H,5-6,9H2,1-4H3/b17-12+,18-14+
InChIKeyUBWGTVKJCGHQRV-NXGXIAAHSA-N
XLogP1.51
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate (CID 139524203) is ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is [H]/N=C(\C)n1nc(-n2nc(C)c(CCC(=O)OCC)c2C)cc/c1=N\[H].
What is the InChIKey of ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is UBWGTVKJCGHQRV-NXGXIAAHSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14(18)22(20-15)12(4)17/h7-8,17-18H,5-6,9H2,1-4H3/b17-12+,18-14+.
What are the key properties of ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate?
ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 330.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 139524203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).