3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide

C13H15ClN4OS — CID 102668481

IUPAC3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(SCc2ccc(/C(N)=N/O)cc2Cl)n(C)n1
InChIInChI=1S/C13H15ClN4OS/c1-8-5-12(18(2)16-8)20-7-10-4-3-9(6-11(10)14)13(15)17-19/h3-6,19H,7H2,1-2H3,(H2,15,17)
InChIKeyHUBCWPARSDSIMW-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.77
Rot. Bonds4

About 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102668481) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102668481
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(SCc2ccc(/C(N)=N/O)cc2Cl)n(C)n1
InChIInChI=1S/C13H15ClN4OS/c1-8-5-12(18(2)16-8)20-7-10-4-3-9(6-11(10)14)13(15)17-19/h3-6,19H,7H2,1-2H3,(H2,15,17)
InChIKeyHUBCWPARSDSIMW-UHFFFAOYSA-N
XLogP2.77
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.77
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

4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76943324
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 102668396
3-chloro-4-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 102668464
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide
CID 76943340
3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 102667560
3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 102668485
2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 76945017
3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76984366
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 102667329
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine
CID 63289695

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide (CID 102668481) is 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide is Cc1cc(SCc2ccc(/C(N)=N/O)cc2Cl)n(C)n1.
What is the InChIKey of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is HUBCWPARSDSIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-8-5-12(18(2)16-8)20-7-10-4-3-9(6-11(10)14)13(15)17-19/h3-6,19H,7H2,1-2H3,(H2,15,17).
What are the key properties of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 310.81 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102668481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).