[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C21H28N4O3S — CID 55792115

IUPAC[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)n[nH]1
InChIInChI=1S/C21H28N4O3S/c1-15(2)12-18-14-20(23-22-18)21(26)24-8-10-25(11-9-24)29(27,28)19-7-6-16-4-3-5-17(16)13-19/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,22,23)
InChIKeyCIOSJSQOLRAFAW-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.24
Rot. Bonds5

About [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 55792115) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID55792115
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)n[nH]1
InChIInChI=1S/C21H28N4O3S/c1-15(2)12-18-14-20(23-22-18)21(26)24-8-10-25(11-9-24)29(27,28)19-7-6-16-4-3-5-17(16)13-19/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,22,23)
InChIKeyCIOSJSQOLRAFAW-UHFFFAOYSA-N
XLogP2.24
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 55792115) is [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is CC(C)Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)n[nH]1.
What is the InChIKey of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is CIOSJSQOLRAFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15(2)12-18-14-20(23-22-18)21(26)24-8-10-25(11-9-24)29(27,28)19-7-6-16-4-3-5-17(16)13-19/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,22,23).
What are the key properties of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 416.55 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 55792115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).