4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one

C29H29ClFN3O6 — CID 161411869

About 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one (PubChem CID 161411869) has the molecular formula C29H29ClFN3O6 and a molecular weight of 570.02 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one.

Molecular Properties

• Compound Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one
• PubChem CID: 161411869
• Molecular Formula: C29H29ClFN3O6
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.17
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(Cn2cccn2)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
• InChI: InChI=1S/C29H29ClFN3O6/c1-38-25-8-9-27(33-28(25)20-4-6-22(31)21(30)16-20)29(37,18-34-13-3-12-32-34)11-10-23(36)19-5-7-24(40-15-14-35)26(17-19)39-2/h3-9,12-13,16-17,35,37H,10-11,14-15,18H2,1-2H3
• InChIKey: VVOORCUFJDSCQI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 115.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one?

The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one (CID 161411869) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one.

What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one?

The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one is COc1cc(C(=O)CCC(O)(Cn2cccn2)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.

What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one?

The InChIKey is VVOORCUFJDSCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O6/c1-38-25-8-9-27(33-28(25)20-4-6-22(31)21(30)16-20)29(37,18-34-13-3-12-32-34)11-10-23(36)19-5-7-24(40-15-14-35)26(17-19)39-2/h3-9,12-13,16-17,35,37H,10-11,14-15,18H2,1-2H3.

What are the key properties of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one?

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one has a molecular weight of 570.02 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrazol-1-ylpentan-1-one is sourced from PubChem (CID 161411869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).