3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide

C12H13ClN4O — CID 102667560

IUPAC3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
SMILESCc1ccnn1Cc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-8-4-5-15-17(8)7-10-3-2-9(6-11(10)13)12(14)16-18/h2-6,18H,7H2,1H3,(H2,14,16)
InChIKeyFRWURGYXRKFOED-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.99
Rot. Bonds3

About 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide (PubChem CID 102667560) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
PubChem CID102667560
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
SMILESCc1ccnn1Cc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-8-4-5-15-17(8)7-10-3-2-9(6-11(10)13)12(14)16-18/h2-6,18H,7H2,1H3,(H2,14,16)
InChIKeyFRWURGYXRKFOED-UHFFFAOYSA-N
XLogP1.99
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.99
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 77037621
1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazole
CID 53443819
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
3-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666774
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400084
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102667525
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 102667250

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide (CID 102667560) is 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide is Cc1ccnn1Cc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide?
The InChIKey is FRWURGYXRKFOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-8-4-5-15-17(8)7-10-3-2-9(6-11(10)13)12(14)16-18/h2-6,18H,7H2,1H3,(H2,14,16).
What are the key properties of 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide has a molecular weight of 264.72 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).