4-(1-propylpyrazol-4-yl)sulfonylaniline

C12H15N3O2S — CID 90135651

IUPAC4-(1-propylpyrazol-4-yl)sulfonylaniline
SMILESCCCn1cc(S(=O)(=O)c2ccc(N)cc2)cn1
InChIInChI=1S/C12H15N3O2S/c1-2-7-15-9-12(8-14-15)18(16,17)11-5-3-10(13)4-6-11/h3-6,8-9H,2,7,13H2,1H3
InChIKeyXFIAGBLIJUTREX-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.71
Rot. Bonds4

About 4-(1-propylpyrazol-4-yl)sulfonylaniline

4-(1-propylpyrazol-4-yl)sulfonylaniline (PubChem CID 90135651) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(1-propylpyrazol-4-yl)sulfonylaniline.

Molecular Properties

Compound Name4-(1-propylpyrazol-4-yl)sulfonylaniline
PubChem CID90135651
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-(1-propylpyrazol-4-yl)sulfonylaniline
SMILESCCCn1cc(S(=O)(=O)c2ccc(N)cc2)cn1
InChIInChI=1S/C12H15N3O2S/c1-2-7-15-9-12(8-14-15)18(16,17)11-5-3-10(13)4-6-11/h3-6,8-9H,2,7,13H2,1H3
InChIKeyXFIAGBLIJUTREX-UHFFFAOYSA-N
XLogP1.71
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.71
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-(1-propylpyrazol-4-yl)sulfonylaniline?
The IUPAC name of 4-(1-propylpyrazol-4-yl)sulfonylaniline (CID 90135651) is 4-(1-propylpyrazol-4-yl)sulfonylaniline.
What is the SMILES notation for 4-(1-propylpyrazol-4-yl)sulfonylaniline?
The canonical SMILES for 4-(1-propylpyrazol-4-yl)sulfonylaniline is CCCn1cc(S(=O)(=O)c2ccc(N)cc2)cn1.
What is the InChIKey of 4-(1-propylpyrazol-4-yl)sulfonylaniline?
The InChIKey is XFIAGBLIJUTREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-2-7-15-9-12(8-14-15)18(16,17)11-5-3-10(13)4-6-11/h3-6,8-9H,2,7,13H2,1H3.
What are the key properties of 4-(1-propylpyrazol-4-yl)sulfonylaniline?
4-(1-propylpyrazol-4-yl)sulfonylaniline has a molecular weight of 265.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propylpyrazol-4-yl)sulfonylaniline is sourced from PubChem (CID 90135651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).