4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one

C21H18Cl2N4O4S — CID 41166526

About 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one

4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 41166526) has the molecular formula C21H18Cl2N4O4S and a molecular weight of 493.37 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
• PubChem CID: 41166526
• Molecular Formula: C21H18Cl2N4O4S
• Molecular Weight: 493.37 g/mol
• Exact Mass: 492.04
• IUPAC Name: 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
• SMILES: COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1OC
• InChI: InChI=1S/C21H18Cl2N4O4S/c1-30-16-6-5-12(8-17(16)31-2)15-9-14(18-4-3-7-32-18)25-27(15)19(28)11-26-21(29)20(23)13(22)10-24-26/h3-8,10,15H,9,11H2,1-2H3/t15-/m1/s1
• InChIKey: IAINVENHEBDKIS-OAHLLOKOSA-N
• XLogP: 4.01
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.37
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

The IUPAC name of 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one (CID 41166526) is 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one.

What is the SMILES notation for 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

The canonical SMILES for 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1OC.

What is the InChIKey of 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

The InChIKey is IAINVENHEBDKIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4S/c1-30-16-6-5-12(8-17(16)31-2)15-9-14(18-4-3-7-32-18)25-27(15)19(28)11-26-21(29)20(23)13(22)10-24-26/h3-8,10,15H,9,11H2,1-2H3/t15-/m1/s1.

What are the key properties of 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 493.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 41166526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).