2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane

C38H48Cl4N8O6 — CID 160745470

About 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane

2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane (PubChem CID 160745470) has the molecular formula C38H48Cl4N8O6 and a molecular weight of 854.66 g/mol. Its IUPAC name is 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane.

Molecular Properties

• Compound Name: 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane
• PubChem CID: 160745470
• Molecular Formula: C38H48Cl4N8O6
• Molecular Weight: 854.66 g/mol
• Exact Mass: 852.25
• IUPAC Name: 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane
• SMILES: C.CC(=O)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(O)c3)CC2)c(C)c1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(C)O)c(Cl)c3C)CC2)ccc1Cl
• InChI: InChI=1S/C19H24Cl2N4O3.C18H20Cl2N4O3.CH4/c1-12-18(21)19(13(2)26)22-25(12)11-17(27)24-8-6-23(7-9-24)14-4-5-15(20)16(10-14)28-3;1-11-17(20)18(12(2)25)21-24(11)10-16(27)23-7-5-22(6-8-23)13-3-4-14(19)15(26)9-13;/h4-5,10,13,26H,6-9,11H2,1-3H3;3-4,9,26H,5-8,10H2,1-2H3;1H4
• InChIKey: RWDGTMRLJNAFLX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 149.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?

The IUPAC name of 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane (CID 160745470) is 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane.

What is the SMILES notation for 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?

The canonical SMILES for 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane is C.CC(=O)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(O)c3)CC2)c(C)c1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(C)O)c(Cl)c3C)CC2)ccc1Cl.

What is the InChIKey of 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?

The InChIKey is RWDGTMRLJNAFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O3.C18H20Cl2N4O3.CH4/c1-12-18(21)19(13(2)26)22-25(12)11-17(27)24-8-6-23(7-9-24)14-4-5-15(20)16(10-14)28-3;1-11-17(20)18(12(2)25)21-24(11)10-16(27)23-7-5-22(6-8-23)13-3-4-14(19)15(26)9-13;/h4-5,10,13,26H,6-9,11H2,1-3H3;3-4,9,26H,5-8,10H2,1-2H3;1H4.

What are the key properties of 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?

2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane has a molecular weight of 854.66 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane is sourced from PubChem (CID 160745470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).