2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C91H95Cl8FN20O10+2 — CID 157243728

IUPAC2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESC#Cc1ccc(-c2nn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c(C)c2Cl)cn1.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc[n+](O)c4)c(Cl)c3C)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc[n+](O)c4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4cccnc4F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C24H23Cl2N5O2.C23H26Cl2N5O3.C22H22Cl2FN5O2.C22H24Cl2N5O3/c1-4-18-6-5-17(14-27-18)24-23(26)16(2)31(28-24)15-22(32)30-11-9-29(10-12-30)19-7-8-20(25)21(13-19)33-3;1-15-12-27(18-6-7-19(24)20(11-18)33-3)9-10-29(15)21(31)14-30-16(2)22(25)23(26-30)17-5-4-8-28(32)13-17;1-14-20(24)21(16-4-3-7-26-22(16)25)27-30(14)13-19(31)29-10-8-28(9-11-29)15-5-6-17(23)18(12-15)32-2;1-15-21(24)22(16-4-3-7-28(31)13-16)25-29(15)14-20(30)27-10-8-26(9-11-27)17-5-6-18(23)19(12-17)32-2/h1,5-8,13-14H,9-12,15H2,2-3H3;4-8,11,13,15,32H,9-10,12,14H2,1-3H3;3-7,12H,8-11,13H2,1-2H3;3-7,12-13,31H,8-11,14H2,1-2H3/q;+1;;+1/t;15-;;/m.0../s1
InChIKeyCSNNUIZXNRYKIW-GRSHENKXSA-N
MW1931.51 g/mol
LogP14.44
Rot. Bonds20

About 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 157243728) has the molecular formula C91H95Cl8FN20O10+2 and a molecular weight of 1931.51 g/mol. Its IUPAC name is 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID157243728
Molecular FormulaC91H95Cl8FN20O10+2
Molecular Weight1931.51 g/mol
Exact Mass1926.50
IUPAC Name2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESC#Cc1ccc(-c2nn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c(C)c2Cl)cn1.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc[n+](O)c4)c(Cl)c3C)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc[n+](O)c4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4cccnc4F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C24H23Cl2N5O2.C23H26Cl2N5O3.C22H22Cl2FN5O2.C22H24Cl2N5O3/c1-4-18-6-5-17(14-27-18)24-23(26)16(2)31(28-24)15-22(32)30-11-9-29(10-12-30)19-7-8-20(25)21(13-19)33-3;1-15-12-27(18-6-7-19(24)20(11-18)33-3)9-10-29(15)21(31)14-30-16(2)22(25)23(26-30)17-5-4-8-28(32)13-17;1-14-20(24)21(16-4-3-7-26-22(16)25)27-30(14)13-19(31)29-10-8-28(9-11-29)15-5-6-17(23)18(12-15)32-2;1-15-21(24)22(16-4-3-7-28(31)13-16)25-29(15)14-20(30)27-10-8-26(9-11-27)17-5-6-18(23)19(12-17)32-2/h1,5-8,13-14H,9-12,15H2,2-3H3;4-8,11,13,15,32H,9-10,12,14H2,1-3H3;3-7,12H,8-11,13H2,1-2H3;3-7,12-13,31H,8-11,14H2,1-2H3/q;+1;;+1/t;15-;;/m.0../s1
InChIKeyCSNNUIZXNRYKIW-GRSHENKXSA-N
XLogP14.44
TPSA276.40 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.51
LogP ≤ 514.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 157243728) is 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is C#Cc1ccc(-c2nn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c(C)c2Cl)cn1.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc[n+](O)c4)c(Cl)c3C)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc[n+](O)c4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4cccnc4F)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is CSNNUIZXNRYKIW-GRSHENKXSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2.C23H26Cl2N5O3.C22H22Cl2FN5O2.C22H24Cl2N5O3/c1-4-18-6-5-17(14-27-18)24-23(26)16(2)31(28-24)15-22(32)30-11-9-29(10-12-30)19-7-8-20(25)21(13-19)33-3;1-15-12-27(18-6-7-19(24)20(11-18)33-3)9-10-29(15)21(31)14-30-16(2)22(25)23(26-30)17-5-4-8-28(32)13-17;1-14-20(24)21(16-4-3-7-26-22(16)25)27-30(14)13-19(31)29-10-8-28(9-11-29)15-5-6-17(23)18(12-15)32-2;1-15-21(24)22(16-4-3-7-28(31)13-16)25-29(15)14-20(30)27-10-8-26(9-11-27)17-5-6-18(23)19(12-17)32-2/h1,5-8,13-14H,9-12,15H2,2-3H3;4-8,11,13,15,32H,9-10,12,14H2,1-3H3;3-7,12H,8-11,13H2,1-2H3;3-7,12-13,31H,8-11,14H2,1-2H3/q;+1;;+1/t;15-;;/m.0../s1.
What are the key properties of 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 1931.51 g/mol, XLogP of 14.44, 20 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(6-ethynyl-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(2-fluoro-3-pyridinyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxypyridin-1-ium-3-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 157243728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).