3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

C₁₂H₁₈N₆O — CID 123245421

About 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123245421) has the molecular formula C₁₂H₁₈N₆O and a molecular weight of 262.32 g/mol. Its IUPAC name is 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

• Compound Name: 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
• PubChem CID: 123245421
• Molecular Formula: C₁₂H₁₈N₆O
• Molecular Weight: 262.32 g/mol
• Exact Mass: 262.15
• IUPAC Name: 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
• SMILES: [H]/N=C(/C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CC(O)C1
• InChI: InChI=1S/C12H18N6O/c1-2-3-8-4-12(17-16-8)15-10(13)5-11(14)18-6-9(19)7-18/h2-4,9,14,19H,5-7H2,1H3,(H3,13,15,16,17)/b3-2+,14-11-
• InChIKey: MDFWQITYUKLAQN-FWWFRERQSA-N
• XLogP: 0.48
• TPSA: 114.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.32
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?

The IUPAC name of 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123245421) is 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

What is the SMILES notation for 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?

The canonical SMILES for 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is [H]/N=C(/C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CC(O)C1.

What is the InChIKey of 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?

The InChIKey is MDFWQITYUKLAQN-FWWFRERQSA-N. The full InChI is InChI=1S/C12H18N6O/c1-2-3-8-4-12(17-16-8)15-10(13)5-11(14)18-6-9(19)7-18/h2-4,9,14,19H,5-7H2,1H3,(H3,13,15,16,17)/b3-2+,14-11-.

What are the key properties of 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?

3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 262.32 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123245421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123245421 — identifiers, structure, computed properties (public domain)

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