2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

C20H27N3O3S — CID 52906654

IUPAC2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Cn3cccn3)CC2)cc1
InChIInChI=1S/C20H27N3O3S/c1-16(2)27(25,26)19-6-4-17(5-7-19)14-20(24)22-12-8-18(9-13-22)15-23-11-3-10-21-23/h3-7,10-11,16,18H,8-9,12-15H2,1-2H3
InChIKeyQXHQQRSIGJPTDV-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.55
Rot. Bonds6

About 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 52906654) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID52906654
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Cn3cccn3)CC2)cc1
InChIInChI=1S/C20H27N3O3S/c1-16(2)27(25,26)19-6-4-17(5-7-19)14-20(24)22-12-8-18(9-13-22)15-23-11-3-10-21-23/h3-7,10-11,16,18H,8-9,12-15H2,1-2H3
InChIKeyQXHQQRSIGJPTDV-UHFFFAOYSA-N
XLogP2.55
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-7-ethylsulfonyl-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1H-3-benzazepin-2-one
CID 168299781
[4-(methylthio)phenyl]{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone
CID 16190011
3-(1-Methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
CID 24793192
N-methyl-3-(4-methylphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31844345
1-(benzenesulfonyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 31845783
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(methylsulfonylmethyl)benzamide
CID 31846208
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 31853284
(3-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551175
(2-Ethylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551188
(4-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551194
(4-Methyl-3-methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53554203
N-methyl-4-(3-pyrazol-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 53561154

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 52906654) is 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Cn3cccn3)CC2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is QXHQQRSIGJPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-16(2)27(25,26)19-6-4-17(5-7-19)14-20(24)22-12-8-18(9-13-22)15-23-11-3-10-21-23/h3-7,10-11,16,18H,8-9,12-15H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 389.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 52906654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).