1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine

C21H23N3O2S — CID 53149322

IUPAC1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H23N3O2S/c25-27(26,17-18-7-3-1-4-8-18)23-13-11-19(12-14-23)20-15-22-24(16-20)21-9-5-2-6-10-21/h1-10,15-16,19H,11-14,17H2
InChIKeyKEQNVAPOBSZDLT-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.58
Rot. Bonds5

About 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine

1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine (PubChem CID 53149322) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine
PubChem CID53149322
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H23N3O2S/c25-27(26,17-18-7-3-1-4-8-18)23-13-11-19(12-14-23)20-15-22-24(16-20)21-9-5-2-6-10-21/h1-10,15-16,19H,11-14,17H2
InChIKeyKEQNVAPOBSZDLT-UHFFFAOYSA-N
XLogP3.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
The IUPAC name of 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine (CID 53149322) is 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine.
What is the SMILES notation for 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
The canonical SMILES for 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine is O=S(=O)(Cc1ccccc1)N1CCC(c2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
The InChIKey is KEQNVAPOBSZDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-27(26,17-18-7-3-1-4-8-18)23-13-11-19(12-14-23)20-15-22-24(16-20)21-9-5-2-6-10-21/h1-10,15-16,19H,11-14,17H2.
What are the key properties of 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine has a molecular weight of 381.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine is sourced from PubChem (CID 53149322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).