1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C53H49Cl5F2N4O6 — CID 163869786

About 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 163869786) has the molecular formula C53H49Cl5F2N4O6 and a molecular weight of 1053.26 g/mol. Its IUPAC name is 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

• Compound Name: 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• PubChem CID: 163869786
• Molecular Formula: C53H49Cl5F2N4O6
• Molecular Weight: 1053.26 g/mol
• Exact Mass: 1050.21
• IUPAC Name: 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• SMILES: C=C(COc1cc([C@H]2CC2CC2CCn3c(Cl)c(-c4cc(OC5=CC=CCC5(C)O)c(Cl)cc4F)c(=O)n3C2)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)C1=CC(C)(Cl)CC=C1
• InChI: InChI=1S/C53H49Cl5F2N4O6/c1-29(32-9-8-14-52(2,58)26-32)28-68-44-21-31(11-12-41(44)69-42-22-35(39(59)24-37(42)54)46-48(56)61-16-6-7-17-63(61)50(46)65)34-20-33(34)19-30-13-18-62-49(57)47(51(66)64(62)27-30)36-23-43(38(55)25-40(36)60)70-45-10-4-5-15-53(45,3)67/h4-5,8-12,21-26,30,33-34,67H,1,6-7,13-20,27-28H2,2-3H3/t30?,33?,34-,52?,53?/m1/s1
• InChIKey: PJUBMLHMSALNFO-XGBKRFCHSA-N
• XLogP: 13.43
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.26
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The IUPAC name of 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 163869786) is 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

What is the SMILES notation for 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The canonical SMILES for 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C=C(COc1cc([C@H]2CC2CC2CCn3c(Cl)c(-c4cc(OC5=CC=CCC5(C)O)c(Cl)cc4F)c(=O)n3C2)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)C1=CC(C)(Cl)CC=C1.

What is the InChIKey of 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The InChIKey is PJUBMLHMSALNFO-XGBKRFCHSA-N. The full InChI is InChI=1S/C53H49Cl5F2N4O6/c1-29(32-9-8-14-52(2,58)26-32)28-68-44-21-31(11-12-41(44)69-42-22-35(39(59)24-37(42)54)46-48(56)61-16-6-7-17-63(61)50(46)65)34-20-33(34)19-30-13-18-62-49(57)47(51(66)64(62)27-30)36-23-43(38(55)25-40(36)60)70-45-10-4-5-15-53(45,3)67/h4-5,8-12,21-26,30,33-34,67H,1,6-7,13-20,27-28H2,2-3H3/t30?,33?,34-,52?,53?/m1/s1.

What are the key properties of 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 1053.26 g/mol, XLogP of 13.43, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-6-[[(2S)-2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-[2-(3-chloro-3-methylcyclohexa-1,5-dien-1-yl)prop-2-enoxy]phenyl]cyclopropyl]methyl]-2-[4-chloro-2-fluoro-5-(6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 163869786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).