N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide

C12H13IN4O2 — CID 77039488

IUPACN'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCn2cc(I)cn2)cc1
InChIInChI=1S/C12H13IN4O2/c13-10-7-15-17(8-10)5-6-19-11-3-1-9(2-4-11)12(14)16-18/h1-4,7-8,18H,5-6H2,(H2,14,16)
InChIKeyLSGFFKZQRBGACZ-UHFFFAOYSA-N
MW372.17 g/mol
LogP1.66
Rot. Bonds5

About N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide (PubChem CID 77039488) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide
PubChem CID77039488
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC NameN'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCn2cc(I)cn2)cc1
InChIInChI=1S/C12H13IN4O2/c13-10-7-15-17(8-10)5-6-19-11-3-1-9(2-4-11)12(14)16-18/h1-4,7-8,18H,5-6H2,(H2,14,16)
InChIKeyLSGFFKZQRBGACZ-UHFFFAOYSA-N
XLogP1.66
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.66
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': 'iodine', '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 N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide (CID 77039488) is N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide is NC(=NO)c1ccc(OCCn2cc(I)cn2)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide?
The InChIKey is LSGFFKZQRBGACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2/c13-10-7-15-17(8-10)5-6-19-11-3-1-9(2-4-11)12(14)16-18/h1-4,7-8,18H,5-6H2,(H2,14,16).
What are the key properties of N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide has a molecular weight of 372.17 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77039488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).