4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

C14H19N3O2S — CID 81207055

IUPAC4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCOc1ccc(N)c(S(=O)Cc2ccn(C(C)C)n2)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)17-7-6-11(16-17)9-20(18)14-8-12(19-3)4-5-13(14)15/h4-8,10H,9,15H2,1-3H3
InChIKeyHJGKFYNVMYZOLV-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.36
Rot. Bonds5

About 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (PubChem CID 81207055) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
PubChem CID81207055
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCOc1ccc(N)c(S(=O)Cc2ccn(C(C)C)n2)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)17-7-6-11(16-17)9-20(18)14-8-12(19-3)4-5-13(14)15/h4-8,10H,9,15H2,1-3H3
InChIKeyHJGKFYNVMYZOLV-UHFFFAOYSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (CID 81207055) is 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is COc1ccc(N)c(S(=O)Cc2ccn(C(C)C)n2)c1.
What is the InChIKey of 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The InChIKey is HJGKFYNVMYZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)17-7-6-11(16-17)9-20(18)14-8-12(19-3)4-5-13(14)15/h4-8,10H,9,15H2,1-3H3.
What are the key properties of 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline has a molecular weight of 293.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81207055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).