[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone

C20H25N3O3S — CID 51662389

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-5-7-16(8-6-15)19-13-18(20(24)22-10-3-2-4-11-22)21-23(19)17-9-12-27(25,26)14-17/h5-8,13,17H,2-4,9-12,14H2,1H3/t17-/m0/s1
InChIKeyLUAVYIONUYXBNJ-KRWDZBQOSA-N
MW387.51 g/mol
LogP2.84
Rot. Bonds3

About [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone

[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 51662389) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
PubChem CID51662389
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-5-7-16(8-6-15)19-13-18(20(24)22-10-3-2-4-11-22)21-23(19)17-9-12-27(25,26)14-17/h5-8,13,17H,2-4,9-12,14H2,1H3/t17-/m0/s1
InChIKeyLUAVYIONUYXBNJ-KRWDZBQOSA-N
XLogP2.84
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820
[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
CID 51662478
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753476
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51662637
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
CID 51662645

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone (CID 51662389) is [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone is Cc1ccc(-c2cc(C(=O)N3CCCCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is LUAVYIONUYXBNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15-5-7-16(8-6-15)19-13-18(20(24)22-10-3-2-4-11-22)21-23(19)17-9-12-27(25,26)14-17/h5-8,13,17H,2-4,9-12,14H2,1H3/t17-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 387.51 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 51662389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).