3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C14H18N6O2 — CID 134354796

IUPAC3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILES[H]/N=C(\C)n1nc(-n2nc(C)c(CCC(=O)O)c2C)cc/c1=N\[H]
InChIInChI=1S/C14H18N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12(16)20(18-13)10(3)15/h5-6,15-16H,4,7H2,1-3H3,(H,21,22)/b15-10+,16-12+
InChIKeyIZOTVPDZHPBLPN-NCZFFCEISA-N
MW302.34 g/mol
LogP1.03
Rot. Bonds4

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

3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 134354796) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID134354796
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILES[H]/N=C(\C)n1nc(-n2nc(C)c(CCC(=O)O)c2C)cc/c1=N\[H]
InChIInChI=1S/C14H18N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12(16)20(18-13)10(3)15/h5-6,15-16H,4,7H2,1-3H3,(H,21,22)/b15-10+,16-12+
InChIKeyIZOTVPDZHPBLPN-NCZFFCEISA-N
XLogP1.03
TPSA120.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 134354796) is 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is [H]/N=C(\C)n1nc(-n2nc(C)c(CCC(=O)O)c2C)cc/c1=N\[H].
What is the InChIKey of 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is IZOTVPDZHPBLPN-NCZFFCEISA-N. The full InChI is InChI=1S/C14H18N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12(16)20(18-13)10(3)15/h5-6,15-16H,4,7H2,1-3H3,(H,21,22)/b15-10+,16-12+.
What are the key properties of 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 302.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethanimidoyl-6-iminopyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 134354796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).