5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

C12H12Cl2N4OS — CID 76952318

IUPAC5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(Sc2cc(Cl)ccc2Cl)c1C(N)=NO
InChIInChI=1S/C12H12Cl2N4OS/c1-6-10(11(15)17-19)12(18(2)16-6)20-9-5-7(13)3-4-8(9)14/h3-5,19H,1-2H3,(H2,15,17)
InChIKeyMKHRFYCXHZVSNC-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.28
Rot. Bonds3

About 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 76952318) has the molecular formula C12H12Cl2N4OS and a molecular weight of 331.23 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID76952318
Molecular FormulaC12H12Cl2N4OS
Molecular Weight331.23 g/mol
Exact Mass330.01
IUPAC Name5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(Sc2cc(Cl)ccc2Cl)c1C(N)=NO
InChIInChI=1S/C12H12Cl2N4OS/c1-6-10(11(15)17-19)12(18(2)16-6)20-9-5-7(13)3-4-8(9)14/h3-5,19H,1-2H3,(H2,15,17)
InChIKeyMKHRFYCXHZVSNC-UHFFFAOYSA-N
XLogP3.28
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (CID 76952318) is 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is Cc1nn(C)c(Sc2cc(Cl)ccc2Cl)c1C(N)=NO.
What is the InChIKey of 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is MKHRFYCXHZVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4OS/c1-6-10(11(15)17-19)12(18(2)16-6)20-9-5-7(13)3-4-8(9)14/h3-5,19H,1-2H3,(H2,15,17).
What are the key properties of 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 331.23 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)sulfanyl-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 76952318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).