1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole

C31H41Cl2N9O4S — CID 157493976

About 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole

1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole (PubChem CID 157493976) has the molecular formula C31H41Cl2N9O4S and a molecular weight of 706.70 g/mol. Its IUPAC name is 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole.

Molecular Properties

• Compound Name: 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
• PubChem CID: 157493976
• Molecular Formula: C31H41Cl2N9O4S
• Molecular Weight: 706.70 g/mol
• Exact Mass: 705.24
• IUPAC Name: 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
• SMILES: CC(=O)N1CCN(c2cc(Cl)cc3[nH]ncc23)CC1CO.CS(=O)(=O)N1CCN(C2CCN(c3cc(Cl)cc4[nH]ncc34)CC2)CC1
• InChI: InChI=1S/C17H24ClN5O2S.C14H17ClN4O2/c1-26(24,25)23-8-6-21(7-9-23)14-2-4-22(5-3-14)17-11-13(18)10-16-15(17)12-19-20-16;1-9(21)19-3-2-18(7-11(19)8-20)14-5-10(15)4-13-12(14)6-16-17-13/h10-12,14H,2-9H2,1H3,(H,19,20);4-6,11,20H,2-3,7-8H2,1H3,(H,16,17)
• InChIKey: BXPJFZKTWYYXJK-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 145.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.70
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The IUPAC name of 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole (CID 157493976) is 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole.

What is the SMILES notation for 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The canonical SMILES for 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole is CC(=O)N1CCN(c2cc(Cl)cc3[nH]ncc23)CC1CO.CS(=O)(=O)N1CCN(C2CCN(c3cc(Cl)cc4[nH]ncc34)CC2)CC1.

What is the InChIKey of 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The InChIKey is BXPJFZKTWYYXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O2S.C14H17ClN4O2/c1-26(24,25)23-8-6-21(7-9-23)14-2-4-22(5-3-14)17-11-13(18)10-16-15(17)12-19-20-16;1-9(21)19-3-2-18(7-11(19)8-20)14-5-10(15)4-13-12(14)6-16-17-13/h10-12,14H,2-9H2,1H3,(H,19,20);4-6,11,20H,2-3,7-8H2,1H3,(H,16,17).

What are the key properties of 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole has a molecular weight of 706.70 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole is sourced from PubChem (CID 157493976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).