1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone

C69H72Cl3F3N12O8 — CID 163700354

About 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163700354) has the molecular formula C69H72Cl3F3N12O8 and a molecular weight of 1360.76 g/mol. Its IUPAC name is 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 163700354
• Molecular Formula: C69H72Cl3F3N12O8
• Molecular Weight: 1360.76 g/mol
• Exact Mass: 1358.46
• IUPAC Name: 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4Cl)c3)C[C@H]2C)n1
• InChI: InChI=1S/2C24H25ClN4O3.C21H22ClF3N4O2/c1-17-15-27(12-13-28(17)24(31)29-11-10-22(26-29)18(2)30)16-19-6-5-7-20(14-19)32-23-9-4-3-8-21(23)25;1-17-15-27(12-13-28(17)24(31)29-11-10-23(26-29)18(2)30)16-19-4-3-5-22(14-19)32-21-8-6-20(25)7-9-21;1-14(30)18-4-7-29(26-18)19(31)28-8-5-20(6-9-28)12-27(13-20)11-15-10-16(22)2-3-17(15)21(23,24)25/h2*3-11,14,17H,12-13,15-16H2,1-2H3;2-4,7,10H,5-6,8-9,11-13H2,1H3/t2*17-;/m10./s1
• InChIKey: KALMAFBKQDGIBE-PUTKXPNSSA-N
• XLogP: 13.74
• TPSA: 193.78 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.76
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone (CID 163700354) is 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4Cl)c3)C[C@H]2C)n1.

What is the InChIKey of 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is KALMAFBKQDGIBE-PUTKXPNSSA-N. The full InChI is InChI=1S/2C24H25ClN4O3.C21H22ClF3N4O2/c1-17-15-27(12-13-28(17)24(31)29-11-10-22(26-29)18(2)30)16-19-6-5-7-20(14-19)32-23-9-4-3-8-21(23)25;1-17-15-27(12-13-28(17)24(31)29-11-10-23(26-29)18(2)30)16-19-4-3-5-22(14-19)32-21-8-6-20(25)7-9-21;1-14(30)18-4-7-29(26-18)19(31)28-8-5-20(6-9-28)12-27(13-20)11-15-10-16(22)2-3-17(15)21(23,24)25/h2*3-11,14,17H,12-13,15-16H2,1-2H3;2-4,7,10H,5-6,8-9,11-13H2,1H3/t2*17-;/m10./s1.

What are the key properties of 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone?

1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 1360.76 g/mol, XLogP of 13.74, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-4-[[3-(2-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163700354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).