(3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate

C16H21N3O3S — CID 166311075

IUPAC(3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate
SMILESCc1cc(S(=O)(=O)Oc2cccc(N3CCCCC3)c2)n(C)n1
InChIInChI=1S/C16H21N3O3S/c1-13-11-16(18(2)17-13)23(20,21)22-15-8-6-7-14(12-15)19-9-4-3-5-10-19/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyVWUDIHSTCKZQRO-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.49
Rot. Bonds4

About (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate

(3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate (PubChem CID 166311075) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate.

Molecular Properties

Compound Name(3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate
PubChem CID166311075
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate
SMILESCc1cc(S(=O)(=O)Oc2cccc(N3CCCCC3)c2)n(C)n1
InChIInChI=1S/C16H21N3O3S/c1-13-11-16(18(2)17-13)23(20,21)22-15-8-6-7-14(12-15)19-9-4-3-5-10-19/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyVWUDIHSTCKZQRO-UHFFFAOYSA-N
XLogP2.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate?
The IUPAC name of (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate (CID 166311075) is (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate.
What is the SMILES notation for (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate?
The canonical SMILES for (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate is Cc1cc(S(=O)(=O)Oc2cccc(N3CCCCC3)c2)n(C)n1.
What is the InChIKey of (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate?
The InChIKey is VWUDIHSTCKZQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-13-11-16(18(2)17-13)23(20,21)22-15-8-6-7-14(12-15)19-9-4-3-5-10-19/h6-8,11-12H,3-5,9-10H2,1-2H3.
What are the key properties of (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate?
(3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate has a molecular weight of 335.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-piperidin-1-ylphenyl) 2,5-dimethylpyrazole-3-sulfonate is sourced from PubChem (CID 166311075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).