5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one

C27H27F2N5O3 — CID 163385268

About 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one

5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one (PubChem CID 163385268) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one
• PubChem CID: 163385268
• Molecular Formula: C27H27F2N5O3
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.21
• IUPAC Name: 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one
• SMILES: CCO/C=C/c1nn(-c2ccc3nn(C)cc3c2)c(=O)c(-c2ccc(OC(F)F)cc2)c1NCC1CC1
• InChI: InChI=1S/C27H27F2N5O3/c1-3-36-13-12-23-25(30-15-17-4-5-17)24(18-6-9-21(10-7-18)37-27(28)29)26(35)34(32-23)20-8-11-22-19(14-20)16-33(2)31-22/h6-14,16-17,27,30H,3-5,15H2,1-2H3/b13-12+
• InChIKey: KIYAQZKBKVSJTL-OUKQBFOZSA-N
• XLogP: 5.22
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one?

The IUPAC name of 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one (CID 163385268) is 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one.

What is the SMILES notation for 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one?

The canonical SMILES for 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one is CCO/C=C/c1nn(-c2ccc3nn(C)cc3c2)c(=O)c(-c2ccc(OC(F)F)cc2)c1NCC1CC1.

What is the InChIKey of 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one?

The InChIKey is KIYAQZKBKVSJTL-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-3-36-13-12-23-25(30-15-17-4-5-17)24(18-6-9-21(10-7-18)37-27(28)29)26(35)34(32-23)20-8-11-22-19(14-20)16-33(2)31-22/h6-14,16-17,27,30H,3-5,15H2,1-2H3/b13-12+.

What are the key properties of 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one?

5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one has a molecular weight of 507.54 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one is sourced from PubChem (CID 163385268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).