2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol

C17H22N4O5S — CID 133280155

IUPAC2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol
SMILESCS(=O)(=O)c1ccc(N2CCC(c3ccnn3CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O5S/c1-27(25,26)14-2-3-16(17(12-14)21(23)24)19-8-5-13(6-9-19)15-4-7-18-20(15)10-11-22/h2-4,7,12-13,22H,5-6,8-11H2,1H3
InChIKeyXZMMLFVKPVTWAK-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.57
Rot. Bonds6

About 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol

2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol (PubChem CID 133280155) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol
PubChem CID133280155
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol
SMILESCS(=O)(=O)c1ccc(N2CCC(c3ccnn3CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O5S/c1-27(25,26)14-2-3-16(17(12-14)21(23)24)19-8-5-13(6-9-19)15-4-7-18-20(15)10-11-22/h2-4,7,12-13,22H,5-6,8-11H2,1H3
InChIKeyXZMMLFVKPVTWAK-UHFFFAOYSA-N
XLogP1.57
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
CID 133280068
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279380
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol (CID 133280155) is 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol is CS(=O)(=O)c1ccc(N2CCC(c3ccnn3CCO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol?
The InChIKey is XZMMLFVKPVTWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-27(25,26)14-2-3-16(17(12-14)21(23)24)19-8-5-13(6-9-19)15-4-7-18-20(15)10-11-22/h2-4,7,12-13,22H,5-6,8-11H2,1H3.
What are the key properties of 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol?
2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol has a molecular weight of 394.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 133280155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).