3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C18H23N3O3S — CID 90495105

IUPAC3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C18H23N3O3S/c22-18(9-14-25(23,24)17-5-2-1-3-6-17)20-12-7-16(8-13-20)15-21-11-4-10-19-21/h1-6,10-11,16H,7-9,12-15H2
InChIKeyNDGZHUVSVFJROY-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.99
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 90495105) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID90495105
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C18H23N3O3S/c22-18(9-14-25(23,24)17-5-2-1-3-6-17)20-12-7-16(8-13-20)15-21-11-4-10-19-21/h1-6,10-11,16H,7-9,12-15H2
InChIKeyNDGZHUVSVFJROY-UHFFFAOYSA-N
XLogP1.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 90494857
ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole
CID 95313531
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
N-benzyl-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 71781180
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001709
N-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 90495373

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 90495105) is 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is NDGZHUVSVFJROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-18(9-14-25(23,24)17-5-2-1-3-6-17)20-12-7-16(8-13-20)15-21-11-4-10-19-21/h1-6,10-11,16H,7-9,12-15H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 361.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90495105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).