5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide

C13H16N4OS — CID 63752459

IUPAC5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc(OC)cc1
InChIInChI=1S/C13H16N4OS/c1-8-11(12(14)15)13(17(2)16-8)19-10-6-4-9(18-3)5-7-10/h4-7H,1-3H3,(H3,14,15)
InChIKeyZUKUZLCBBZSODM-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.17
Rot. Bonds4

About 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide

5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 63752459) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID63752459
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc(OC)cc1
InChIInChI=1S/C13H16N4OS/c1-8-11(12(14)15)13(17(2)16-8)19-10-6-4-9(18-3)5-7-10/h4-7H,1-3H3,(H3,14,15)
InChIKeyZUKUZLCBBZSODM-UHFFFAOYSA-N
XLogP2.17
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide (CID 63752459) is 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc(OC)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is ZUKUZLCBBZSODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-11(12(14)15)13(17(2)16-8)19-10-6-4-9(18-3)5-7-10/h4-7H,1-3H3,(H3,14,15).
What are the key properties of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 276.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 63752459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).