3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide

C12H14ClN5O — CID 102667329

IUPAC3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
SMILESCn1ccc(NCc2ccc(/C(N)=N/O)cc2Cl)n1
InChIInChI=1S/C12H14ClN5O/c1-18-5-4-11(16-18)15-7-9-3-2-8(6-10(9)13)12(14)17-19/h2-6,19H,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyWHUPRGXUNJVFRO-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.78
Rot. Bonds4

About 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 102667329) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID102667329
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
SMILESCn1ccc(NCc2ccc(/C(N)=N/O)cc2Cl)n1
InChIInChI=1S/C12H14ClN5O/c1-18-5-4-11(16-18)15-7-9-3-2-8(6-10(9)13)12(14)17-19/h2-6,19H,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyWHUPRGXUNJVFRO-UHFFFAOYSA-N
XLogP1.78
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.78
H-Bond Donors ≤ 53
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-3-methyl-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 114482992
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667041
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 102667250
3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667229
3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667127
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-4-[(4-chloro-2-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide (CID 102667329) is 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide is Cn1ccc(NCc2ccc(/C(N)=N/O)cc2Cl)n1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is WHUPRGXUNJVFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-18-5-4-11(16-18)15-7-9-3-2-8(6-10(9)13)12(14)17-19/h2-6,19H,7H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 279.73 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).