(2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane

C49H60Cl4N10O5 — CID 159754585

About (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane

(2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane (PubChem CID 159754585) has the molecular formula C49H60Cl4N10O5 and a molecular weight of 1010.90 g/mol. Its IUPAC name is (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane.

Molecular Properties

• Compound Name: (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane
• PubChem CID: 159754585
• Molecular Formula: C49H60Cl4N10O5
• Molecular Weight: 1010.90 g/mol
• Exact Mass: 1008.35
• IUPAC Name: (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane
• SMILES: C.COc1cc(N2C[C@H](C)N(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)C[C@H]2C)ccc1Cl.COc1cc(N2C[C@H](C)NC[C@H]2C)ccc1Cl.Cc1c(Cl)c(-c2ccccn2)nn1CC(=O)O
• InChI: InChI=1S/C24H27Cl2N5O2.C13H19ClN2O.C11H10ClN3O2.CH4/c1-15-13-30(16(2)12-29(15)18-8-9-19(25)21(11-18)33-4)22(32)14-31-17(3)23(26)24(28-31)20-7-5-6-10-27-20;1-9-8-16(10(2)7-15-9)11-4-5-12(14)13(6-11)17-3;1-7-10(12)11(8-4-2-3-5-13-8)14-15(7)6-9(16)17;/h5-11,15-16H,12-14H2,1-4H3;4-6,9-10,15H,7-8H2,1-3H3;2-5H,6H2,1H3,(H,16,17);1H4/t15-,16+;9-,10+;;/m10../s1
• InChIKey: NEBZVIKHRCECJH-URUZQVAESA-N
• XLogP: 9.86
• TPSA: 156.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.90
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane?

The IUPAC name of (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane (CID 159754585) is (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane.

What is the SMILES notation for (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane?

The canonical SMILES for (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane is C.COc1cc(N2C[C@H](C)N(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)C[C@H]2C)ccc1Cl.COc1cc(N2C[C@H](C)NC[C@H]2C)ccc1Cl.Cc1c(Cl)c(-c2ccccn2)nn1CC(=O)O.

What is the InChIKey of (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane?

The InChIKey is NEBZVIKHRCECJH-URUZQVAESA-N. The full InChI is InChI=1S/C24H27Cl2N5O2.C13H19ClN2O.C11H10ClN3O2.CH4/c1-15-13-30(16(2)12-29(15)18-8-9-19(25)21(11-18)33-4)22(32)14-31-17(3)23(26)24(28-31)20-7-5-6-10-27-20;1-9-8-16(10(2)7-15-9)11-4-5-12(14)13(6-11)17-3;1-7-10(12)11(8-4-2-3-5-13-8)14-15(7)6-9(16)17;/h5-11,15-16H,12-14H2,1-4H3;4-6,9-10,15H,7-8H2,1-3H3;2-5H,6H2,1H3,(H,16,17);1H4/t15-,16+;9-,10+;;/m10../s1.

What are the key properties of (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane?

(2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane has a molecular weight of 1010.90 g/mol, XLogP of 9.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-1-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazine;1-[(2S,5R)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetic acid;methane is sourced from PubChem (CID 159754585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).