methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate

C12H14N4O3 — CID 173471063

IUPACmethyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c(/C(N)=N\O)cccc21
InChIInChI=1S/C12H14N4O3/c1-19-11(17)5-6-16-10-4-2-3-8(12(13)15-18)9(10)7-14-16/h2-4,7,18H,5-6H2,1H3,(H2,13,15)
InChIKeyCULKUQLCVRERHU-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.69
Rot. Bonds4

About methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate

methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate (PubChem CID 173471063) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate
PubChem CID173471063
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c(/C(N)=N\O)cccc21
InChIInChI=1S/C12H14N4O3/c1-19-11(17)5-6-16-10-4-2-3-8(12(13)15-18)9(10)7-14-16/h2-4,7,18H,5-6H2,1H3,(H2,13,15)
InChIKeyCULKUQLCVRERHU-UHFFFAOYSA-N
XLogP0.69
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate (CID 173471063) is methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate is COC(=O)CCn1ncc2c(/C(N)=N\O)cccc21.
What is the InChIKey of methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate?
The InChIKey is CULKUQLCVRERHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-11(17)5-6-16-10-4-2-3-8(12(13)15-18)9(10)7-14-16/h2-4,7,18H,5-6H2,1H3,(H2,13,15).
What are the key properties of methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate?
methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate has a molecular weight of 262.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(E)-N'-hydroxycarbamimidoyl]indazol-1-yl]propanoate is sourced from PubChem (CID 173471063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).