1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C19H23Cl2FN2O5 — CID 126626702

About 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 126626702) has the molecular formula C19H23Cl2FN2O5 and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

• Compound Name: 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• PubChem CID: 126626702
• Molecular Formula: C19H23Cl2FN2O5
• Molecular Weight: 449.31 g/mol
• Exact Mass: 448.10
• IUPAC Name: 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• SMILES: CCOC(O)C(OCC)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
• InChI: InChI=1S/C19H23Cl2FN2O5/c1-3-27-18(26)19(28-4-2)29-14-9-11(13(22)10-12(14)20)15-16(21)23-7-5-6-8-24(23)17(15)25/h9-10,18-19,26H,3-8H2,1-2H3
• InChIKey: DKPKBYVUSKIEAW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 74.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.31
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The IUPAC name of 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 126626702) is 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

What is the SMILES notation for 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The canonical SMILES for 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is CCOC(O)C(OCC)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.

What is the InChIKey of 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The InChIKey is DKPKBYVUSKIEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2FN2O5/c1-3-27-18(26)19(28-4-2)29-14-9-11(13(22)10-12(14)20)15-16(21)23-7-5-6-8-24(23)17(15)25/h9-10,18-19,26H,3-8H2,1-2H3.

What are the key properties of 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 449.31 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 126626702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).