N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide

C17H25N5O2 — CID 75134257

IUPACN-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide
SMILESCn1cc(C(N)=NOCC(=O)NC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C17H25N5O2/c1-22-9-14(8-19-22)16(18)21-24-10-15(23)20-17-5-11-2-12(6-17)4-13(3-11)7-17/h8-9,11-13H,2-7,10H2,1H3,(H2,18,21)(H,20,23)
InChIKeyITDKBYJRZGUZCI-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.14
Rot. Bonds5

About N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide

N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide (PubChem CID 75134257) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide
PubChem CID75134257
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide
SMILESCn1cc(C(N)=NOCC(=O)NC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C17H25N5O2/c1-22-9-14(8-19-22)16(18)21-24-10-15(23)20-17-5-11-2-12(6-17)4-13(3-11)7-17/h8-9,11-13H,2-7,10H2,1H3,(H2,18,21)(H,20,23)
InChIKeyITDKBYJRZGUZCI-UHFFFAOYSA-N
XLogP1.14
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide?
The IUPAC name of N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide (CID 75134257) is N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide is Cn1cc(C(N)=NOCC(=O)NC23CC4CC(CC(C4)C2)C3)cn1.
What is the InChIKey of N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide?
The InChIKey is ITDKBYJRZGUZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-22-9-14(8-19-22)16(18)21-24-10-15(23)20-17-5-11-2-12(6-17)4-13(3-11)7-17/h8-9,11-13H,2-7,10H2,1H3,(H2,18,21)(H,20,23).
What are the key properties of N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide?
N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide has a molecular weight of 331.42 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxyacetamide is sourced from PubChem (CID 75134257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).