N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide

C13H16N4O2 — CID 77037818

IUPACN'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide
SMILESCc1ccn(CCOc2ccc(C(N)=NO)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-10-6-7-17(15-10)8-9-19-12-4-2-11(3-5-12)13(14)16-18/h2-7,18H,8-9H2,1H3,(H2,14,16)
InChIKeyLLJZUFLRDNQTGT-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.37
Rot. Bonds5

About N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide (PubChem CID 77037818) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide
PubChem CID77037818
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide
SMILESCc1ccn(CCOc2ccc(C(N)=NO)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-10-6-7-17(15-10)8-9-19-12-4-2-11(3-5-12)13(14)16-18/h2-7,18H,8-9H2,1H3,(H2,14,16)
InChIKeyLLJZUFLRDNQTGT-UHFFFAOYSA-N
XLogP1.37
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.37
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
N'-hydroxy-4-[2-(4-iodopyrazol-1-yl)ethoxy]benzenecarboximidamide
CID 77039488
N'-hydroxy-4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarboximidamide
CID 61299445
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide
CID 109374420
4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 106669736
4-[2-(azepan-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301567
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 104967571
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299047

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide (CID 77037818) is N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide is Cc1ccn(CCOc2ccc(C(N)=NO)cc2)n1.
What is the InChIKey of N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide?
The InChIKey is LLJZUFLRDNQTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10-6-7-17(15-10)8-9-19-12-4-2-11(3-5-12)13(14)16-18/h2-7,18H,8-9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide has a molecular weight of 260.30 g/mol, XLogP of 1.37, 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-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77037818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).