4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C₃₈H₃₆Cl₂F₂N₁₀O₂ — CID 159001486

About 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 159001486) has the molecular formula C₃₈H₃₆Cl₂F₂N₁₀O₂ and a molecular weight of 773.68 g/mol. Its IUPAC name is 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 159001486
• Molecular Formula: C₃₈H₃₆Cl₂F₂N₁₀O₂
• Molecular Weight: 773.68 g/mol
• Exact Mass: 772.24
• IUPAC Name: 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: Fc1cc(Cl)ccc1-c1n[nH]c(C2CCNCC2)c1-c1ccncn1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
• InChI: InChI=1S/C20H19ClFN5O2.C18H17ClFN5/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28;19-12-1-2-13(14(20)9-12)18-16(15-5-8-22-10-23-15)17(24-25-18)11-3-6-21-7-4-11/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26);1-2,5,8-11,21H,3-4,6-7H2,(H,24,25)
• InChIKey: JRJRZBYHECSSPL-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 161.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.68
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 159001486) is 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

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

The canonical SMILES for 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is Fc1cc(Cl)ccc1-c1n[nH]c(C2CCNCC2)c1-c1ccncn1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1.

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

The InChIKey is JRJRZBYHECSSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2.C18H17ClFN5/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28;19-12-1-2-13(14(20)9-12)18-16(15-5-8-22-10-23-15)17(24-25-18)11-3-6-21-7-4-11/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26);1-2,5,8-11,21H,3-4,6-7H2,(H,24,25).

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

4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 773.68 g/mol, XLogP of 6.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 159001486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159001486 — identifiers, structure, computed properties (public domain)

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