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

C11H11IN4O — CID 77039474

IUPACN'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccccc1Cn1cc(I)cn1
InChIInChI=1S/C11H11IN4O/c12-9-5-14-16(7-9)6-8-3-1-2-4-10(8)11(13)15-17/h1-5,7,17H,6H2,(H2,13,15)
InChIKeyJPQOHOQHCDMXIY-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.63
Rot. Bonds3

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

N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide (PubChem CID 77039474) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide
PubChem CID77039474
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC NameN'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccccc1Cn1cc(I)cn1
InChIInChI=1S/C11H11IN4O/c12-9-5-14-16(7-9)6-8-3-1-2-4-10(8)11(13)15-17/h1-5,7,17H,6H2,(H2,13,15)
InChIKeyJPQOHOQHCDMXIY-UHFFFAOYSA-N
XLogP1.63
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 107117555
N'-hydroxy-2-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 77037621
N'-hydroxy-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 76913338
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide
CID 77039488
3-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 135971277
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 61346129
N'-hydroxy-2-(2-hydroxyethyl)benzenecarboximidamide
CID 142791611
1-[[2-(hydrazinecarbonyl)phenyl]methyl]pyrazole-4-carboxamide
CID 63577990
2-[(3,5-diethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 82695186
N'-hydroxy-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 77073352
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
CID 102666438

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide (CID 77039474) is N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide is NC(=NO)c1ccccc1Cn1cc(I)cn1.
What is the InChIKey of N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide?
The InChIKey is JPQOHOQHCDMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O/c12-9-5-14-16(7-9)6-8-3-1-2-4-10(8)11(13)15-17/h1-5,7,17H,6H2,(H2,13,15).
What are the key properties of N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide?
N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide has a molecular weight of 342.14 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 77039474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).