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

C20H25N3O4S — CID 42341820

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25N3O4S/c1-27-17-7-5-15(6-8-17)19-13-18(20(24)22-10-3-2-4-11-22)21-23(19)16-9-12-28(25,26)14-16/h5-8,13,16H,2-4,9-12,14H2,1H3/t16-/m0/s1
InChIKeyGMMBJCUHQTWEDD-INIZCTEOSA-N
MW403.50 g/mol
LogP2.54
Rot. Bonds4

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

[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 42341820) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
PubChem CID42341820
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25N3O4S/c1-27-17-7-5-15(6-8-17)19-13-18(20(24)22-10-3-2-4-11-22)21-23(19)16-9-12-28(25,26)14-16/h5-8,13,16H,2-4,9-12,14H2,1H3/t16-/m0/s1
InChIKeyGMMBJCUHQTWEDD-INIZCTEOSA-N
XLogP2.54
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 17016068
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
(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-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone (CID 42341820) is [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone is COc1ccc(-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-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is GMMBJCUHQTWEDD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-17-7-5-15(6-8-17)19-13-18(20(24)22-10-3-2-4-11-22)21-23(19)16-9-12-28(25,26)14-16/h5-8,13,16H,2-4,9-12,14H2,1H3/t16-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 403.50 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42341820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).