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

C12H18N6O — CID 123245421

IUPAC3-(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
InChIInChI=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-
InChIKeyMDFWQITYUKLAQN-FWWFRERQSA-N
MW262.32 g/mol
LogP0.48
Rot. Bonds4

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 Name3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123245421
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name3-(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
InChIInChI=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-
InChIKeyMDFWQITYUKLAQN-FWWFRERQSA-N
XLogP0.48
TPSA114.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 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).