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

C18H25N3O2S — CID 53149321

IUPAC1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine
SMILESCCCCS(=O)(=O)N1CCC(c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C18H25N3O2S/c1-2-3-13-24(22,23)20-11-9-16(10-12-20)17-14-19-21(15-17)18-7-5-4-6-8-18/h4-8,14-16H,2-3,9-13H2,1H3
InChIKeyICHCSELTKTUTCW-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.18
Rot. Bonds6

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

1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine (PubChem CID 53149321) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine.

Molecular Properties

Compound Name1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine
PubChem CID53149321
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine
SMILESCCCCS(=O)(=O)N1CCC(c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C18H25N3O2S/c1-2-3-13-24(22,23)20-11-9-16(10-12-20)17-14-19-21(15-17)18-7-5-4-6-8-18/h4-8,14-16H,2-3,9-13H2,1H3
InChIKeyICHCSELTKTUTCW-UHFFFAOYSA-N
XLogP3.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
The IUPAC name of 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine (CID 53149321) is 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine.
What is the SMILES notation for 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
The canonical SMILES for 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine is CCCCS(=O)(=O)N1CCC(c2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
The InChIKey is ICHCSELTKTUTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-3-13-24(22,23)20-11-9-16(10-12-20)17-14-19-21(15-17)18-7-5-4-6-8-18/h4-8,14-16H,2-3,9-13H2,1H3.
What are the key properties of 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine?
1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine has a molecular weight of 347.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine is sourced from PubChem (CID 53149321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).