1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde

C75H98ClN17O22S2 — CID 159491051

IUPAC1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde
SMILESCC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(O)CC1.CC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1.CS(=O)(=O)Cl.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=Cc1cn[nH]c1
InChIInChI=1S/C24H26N6O5.C13H11N3O4.C11H15N3O2.C8H15NO4S.C7H13NO2.C7H11NO2.C4H4N2O.CH3ClO2S/c1-14(31)28-9-7-16(8-10-28)29-13-15(12-26-29)11-25-18-4-2-3-17-21(18)24(35)30(23(17)34)19-5-6-20(32)27-22(19)33;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-9(16)13-4-2-11(3-5-13)14-7-10(8-15)6-12-14;1-7(10)9-5-3-8(4-6-9)13-14(2,11)12;2*1-6(9)8-4-2-7(10)3-5-8;7-3-4-1-5-6-2-4;1-5(2,3)4/h2-4,12-13,16,19,25H,5-11H2,1H3,(H,27,32,33);1-3,8H,4-5,14H2,(H,15,17,18);6-8,11H,2-5H2,1H3;8H,3-6H2,1-2H3;7,10H,2-5H2,1H3;2-5H2,1H3;1-3H,(H,5,6);1H3
InChIKeyLYESUEROGFOLAA-UHFFFAOYSA-N
MW1689.29 g/mol
LogP2.20
Rot. Bonds11

About 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde

1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde (PubChem CID 159491051) has the molecular formula C75H98ClN17O22S2 and a molecular weight of 1689.29 g/mol. Its IUPAC name is 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde
PubChem CID159491051
Molecular FormulaC75H98ClN17O22S2
Molecular Weight1689.29 g/mol
Exact Mass1687.62
IUPAC Name1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde
SMILESCC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(O)CC1.CC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1.CS(=O)(=O)Cl.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=Cc1cn[nH]c1
InChIInChI=1S/C24H26N6O5.C13H11N3O4.C11H15N3O2.C8H15NO4S.C7H13NO2.C7H11NO2.C4H4N2O.CH3ClO2S/c1-14(31)28-9-7-16(8-10-28)29-13-15(12-26-29)11-25-18-4-2-3-17-21(18)24(35)30(23(17)34)19-5-6-20(32)27-22(19)33;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-9(16)13-4-2-11(3-5-13)14-7-10(8-15)6-12-14;1-7(10)9-5-3-8(4-6-9)13-14(2,11)12;2*1-6(9)8-4-2-7(10)3-5-8;7-3-4-1-5-6-2-4;1-5(2,3)4/h2-4,12-13,16,19,25H,5-11H2,1H3,(H,27,32,33);1-3,8H,4-5,14H2,(H,15,17,18);6-8,11H,2-5H2,1H3;8H,3-6H2,1-2H3;7,10H,2-5H2,1H3;2-5H2,1H3;1-3H,(H,5,6);1H3
InChIKeyLYESUEROGFOLAA-UHFFFAOYSA-N
XLogP2.20
TPSA519.97 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds11
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.29
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde?
The IUPAC name of 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde (CID 159491051) is 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde is CC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(O)CC1.CC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1.CS(=O)(=O)Cl.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=Cc1cn[nH]c1.
What is the InChIKey of 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde?
The InChIKey is LYESUEROGFOLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5.C13H11N3O4.C11H15N3O2.C8H15NO4S.C7H13NO2.C7H11NO2.C4H4N2O.CH3ClO2S/c1-14(31)28-9-7-16(8-10-28)29-13-15(12-26-29)11-25-18-4-2-3-17-21(18)24(35)30(23(17)34)19-5-6-20(32)27-22(19)33;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-9(16)13-4-2-11(3-5-13)14-7-10(8-15)6-12-14;1-7(10)9-5-3-8(4-6-9)13-14(2,11)12;2*1-6(9)8-4-2-7(10)3-5-8;7-3-4-1-5-6-2-4;1-5(2,3)4/h2-4,12-13,16,19,25H,5-11H2,1H3,(H,27,32,33);1-3,8H,4-5,14H2,(H,15,17,18);6-8,11H,2-5H2,1H3;8H,3-6H2,1-2H3;7,10H,2-5H2,1H3;2-5H2,1H3;1-3H,(H,5,6);1H3.
What are the key properties of 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde?
1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde has a molecular weight of 1689.29 g/mol, XLogP of 2.20, 11 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpiperidin-4-one;(1-acetylpiperidin-4-yl) methanesulfonate;1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(4-hydroxypiperidin-1-yl)ethanone;methanesulfonyl chloride;1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 159491051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).