3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one

C32H37N5O5 — CID 59336010

About 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 59336010) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 59336010
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: CCc1ccc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5)cc4OC)C(=O)C3(C)C)ccc(OC)c2n1
• InChI: InChI=1S/C32H37N5O5/c1-6-21-10-11-22-23(12-15-26(40-4)29(22)33-21)30-32(2,3)31(39)37(36-30)17-7-8-18-42-25-14-9-20(19-27(25)41-5)24-13-16-28(38)35-34-24/h9-12,14-15,19H,6-8,13,16-18H2,1-5H3,(H,35,38)
• InChIKey: SCLGXNOZCDFRQS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 59336010) is 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one is CCc1ccc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5)cc4OC)C(=O)C3(C)C)ccc(OC)c2n1.

What is the InChIKey of 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is SCLGXNOZCDFRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-6-21-10-11-22-23(12-15-26(40-4)29(22)33-21)30-32(2,3)31(39)37(36-30)17-7-8-18-42-25-14-9-20(19-27(25)41-5)24-13-16-28(38)35-34-24/h9-12,14-15,19H,6-8,13,16-18H2,1-5H3,(H,35,38).

What are the key properties of 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one?

3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 571.68 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethyl-5-oxopyrazol-1-yl]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 59336010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).