3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C122H118Cl5N27O16 — CID 158931655

About 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 158931655) has the molecular formula C122H118Cl5N27O16 and a molecular weight of 2395.72 g/mol. Its IUPAC name is 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 158931655
• Molecular Formula: C122H118Cl5N27O16
• Molecular Weight: 2395.72 g/mol
• Exact Mass: 2391.77
• IUPAC Name: 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: N#Cc1ccc(Oc2nccc(-c3c(-c4ccc(Cl)cc4)n[nH]c3C3CCN(C(=O)CO)CC3)n2)cc1.N#Cc1cccc(Oc2nccc(-c3c(-c4ccc(Cl)cc4)n[nH]c3C3CCN(C(=O)CO)CC3)n2)c1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(O[C@@H]3CCOC3)n2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(O[C@H]3CCOC3)n2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnnc2)CC1
• InChI: InChI=1S/2C27H23ClN6O3.2C24H26ClN5O4.C20H20ClN5O2/c28-20-5-3-18(4-6-20)25-24(26(33-32-25)19-10-13-34(14-11-19)23(36)16-35)22-9-12-30-27(31-22)37-21-7-1-17(15-29)2-8-21;28-20-6-4-18(5-7-20)25-24(26(33-32-25)19-9-12-34(13-10-19)23(36)16-35)22-8-11-30-27(31-22)37-21-3-1-2-17(14-21)15-29;2*25-17-3-1-15(2-4-17)22-21(19-5-9-26-24(27-19)34-18-8-12-33-14-18)23(29-28-22)16-6-10-30(11-7-16)20(32)13-31;21-16-3-1-13(2-4-16)19-18(15-5-8-22-23-11-15)20(25-24-19)14-6-9-26(10-7-14)17(28)12-27/h1-9,12,19,35H,10-11,13-14,16H2,(H,32,33);1-8,11,14,19,35H,9-10,12-13,16H2,(H,32,33);2*1-5,9,16,18,31H,6-8,10-14H2,(H,28,29);1-5,8,11,14,27H,6-7,9-10,12H2,(H,24,25)/t;;2*18-;/m..10./s1
• InChIKey: JJDGLGOUAJNASV-ODJWXCIKSA-N
• XLogP: 18.09
• TPSA: 577.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2395.72
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 158931655) is 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is N#Cc1ccc(Oc2nccc(-c3c(-c4ccc(Cl)cc4)n[nH]c3C3CCN(C(=O)CO)CC3)n2)cc1.N#Cc1cccc(Oc2nccc(-c3c(-c4ccc(Cl)cc4)n[nH]c3C3CCN(C(=O)CO)CC3)n2)c1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(O[C@@H]3CCOC3)n2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(O[C@H]3CCOC3)n2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnnc2)CC1.

What is the InChIKey of 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is JJDGLGOUAJNASV-ODJWXCIKSA-N. The full InChI is InChI=1S/2C27H23ClN6O3.2C24H26ClN5O4.C20H20ClN5O2/c28-20-5-3-18(4-6-20)25-24(26(33-32-25)19-10-13-34(14-11-19)23(36)16-35)22-9-12-30-27(31-22)37-21-7-1-17(15-29)2-8-21;28-20-6-4-18(5-7-20)25-24(26(33-32-25)19-9-12-34(13-10-19)23(36)16-35)22-8-11-30-27(31-22)37-21-3-1-2-17(14-21)15-29;2*25-17-3-1-15(2-4-17)22-21(19-5-9-26-24(27-19)34-18-8-12-33-14-18)23(29-28-22)16-6-10-30(11-7-16)20(32)13-31;21-16-3-1-13(2-4-16)19-18(15-5-8-22-23-11-15)20(25-24-19)14-6-9-26(10-7-14)17(28)12-27/h1-9,12,19,35H,10-11,13-14,16H2,(H,32,33);1-8,11,14,19,35H,9-10,12-13,16H2,(H,32,33);2*1-5,9,16,18,31H,6-8,10-14H2,(H,28,29);1-5,8,11,14,27H,6-7,9-10,12H2,(H,24,25)/t;;2*18-;/m..10./s1.

What are the key properties of 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 2395.72 g/mol, XLogP of 18.09, 28 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;4-[4-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]oxybenzonitrile;1-[4-[3-(4-chlorophenyl)-4-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-pyridazin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 158931655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).