[4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C20H20N4O3S — CID 17406798

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S/c25-20(19-15-18(21-22-19)16-7-3-1-4-8-16)23-11-13-24(14-12-23)28(26,27)17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22)
InChIKeyCJAWJFOIOGPMMH-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.22
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 17406798) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID17406798
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S/c25-20(19-15-18(21-22-19)16-7-3-1-4-8-16)23-11-13-24(14-12-23)28(26,27)17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22)
InChIKeyCJAWJFOIOGPMMH-UHFFFAOYSA-N
XLogP2.22
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 17406798) is [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is CJAWJFOIOGPMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-20(19-15-18(21-22-19)16-7-3-1-4-8-16)23-11-13-24(14-12-23)28(26,27)17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22).
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 396.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 17406798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).