[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C21H22N4O3S — CID 8889263

IUPAC[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O3S/c1-16-7-9-18(10-8-16)29(27,28)25-13-11-24(12-14-25)21(26)20-15-19(22-23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23)
InChIKeyIKKCYRJQWCTODP-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.53
Rot. Bonds4

About [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 8889263) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID8889263
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O3S/c1-16-7-9-18(10-8-16)29(27,28)25-13-11-24(12-14-25)21(26)20-15-19(22-23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23)
InChIKeyIKKCYRJQWCTODP-UHFFFAOYSA-N
XLogP2.53
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 8889263) is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is IKKCYRJQWCTODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-16-7-9-18(10-8-16)29(27,28)25-13-11-24(12-14-25)21(26)20-15-19(22-23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23).
What are the key properties of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 410.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 8889263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).