butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C44H50Cl2N10O5 — CID 157143868

About butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 157143868) has the molecular formula C44H50Cl2N10O5 and a molecular weight of 869.86 g/mol. Its IUPAC name is butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 157143868
• Molecular Formula: C44H50Cl2N10O5
• Molecular Weight: 869.86 g/mol
• Exact Mass: 868.33
• IUPAC Name: butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: CCCCOC(=O)CO.Clc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
• InChI: InChI=1S/C20H20ClN5O2.C18H18ClN5.C6H12O3/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;19-14-3-1-12(2-4-14)17-16(15-7-10-21-11-22-15)18(24-23-17)13-5-8-20-9-6-13;1-2-3-4-9-6(8)5-7/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);1-4,7,10-11,13,20H,5-6,8-9H2,(H,23,24);7H,2-5H2,1H3
• InChIKey: AKMJMFHCDQFCHP-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 208.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.86
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 157143868) is butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CCCCOC(=O)CO.Clc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.

What is the InChIKey of butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is AKMJMFHCDQFCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2.C18H18ClN5.C6H12O3/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;19-14-3-1-12(2-4-14)17-16(15-7-10-21-11-22-15)18(24-23-17)13-5-8-20-9-6-13;1-2-3-4-9-6(8)5-7/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);1-4,7,10-11,13,20H,5-6,8-9H2,(H,23,24);7H,2-5H2,1H3.

What are the key properties of butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 869.86 g/mol, XLogP of 6.86, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 157143868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).