[(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate

C39H38Cl4F2N4O7 — CID 163699429

IUPAC[(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
SMILESCCO/C(=C/C(=O)OC/C=C/[C@H]1CC1CC1CCn2c(Cl)c(-c3cc(O)c(Cl)cc3F)c(=O)n2C1)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C39H38Cl4F2N4O7/c1-2-54-24(20-56-32-16-26(30(45)18-28(32)41)35-36(42)46-8-3-4-9-48(46)38(35)52)14-33(51)55-11-5-6-22-13-23(22)12-21-7-10-47-37(43)34(39(53)49(47)19-21)25-15-31(50)27(40)17-29(25)44/h5-6,14-18,21-23,50H,2-4,7-13,19-20H2,1H3/b6-5+,24-14+/t21?,22-,23?/m0/s1
InChIKeyJZRZWJBPOXDDPR-YNWWBQRLSA-N
MW854.56 g/mol
LogP8.48
Rot. Bonds13

About [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate

[(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate (PubChem CID 163699429) has the molecular formula C39H38Cl4F2N4O7 and a molecular weight of 854.56 g/mol. Its IUPAC name is [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate.

Molecular Properties

Compound Name[(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
PubChem CID163699429
Molecular FormulaC39H38Cl4F2N4O7
Molecular Weight854.56 g/mol
Exact Mass852.15
IUPAC Name[(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
SMILESCCO/C(=C/C(=O)OC/C=C/[C@H]1CC1CC1CCn2c(Cl)c(-c3cc(O)c(Cl)cc3F)c(=O)n2C1)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C39H38Cl4F2N4O7/c1-2-54-24(20-56-32-16-26(30(45)18-28(32)41)35-36(42)46-8-3-4-9-48(46)38(35)52)14-33(51)55-11-5-6-22-13-23(22)12-21-7-10-47-37(43)34(39(53)49(47)19-21)25-15-31(50)27(40)17-29(25)44/h5-6,14-18,21-23,50H,2-4,7-13,19-20H2,1H3/b6-5+,24-14+/t21?,22-,23?/m0/s1
InChIKeyJZRZWJBPOXDDPR-YNWWBQRLSA-N
XLogP8.48
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.56
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
The IUPAC name of [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate (CID 163699429) is [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate.
What is the SMILES notation for [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
The canonical SMILES for [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate is CCO/C(=C/C(=O)OC/C=C/[C@H]1CC1CC1CCn2c(Cl)c(-c3cc(O)c(Cl)cc3F)c(=O)n2C1)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
The InChIKey is JZRZWJBPOXDDPR-YNWWBQRLSA-N. The full InChI is InChI=1S/C39H38Cl4F2N4O7/c1-2-54-24(20-56-32-16-26(30(45)18-28(32)41)35-36(42)46-8-3-4-9-48(46)38(35)52)14-33(51)55-11-5-6-22-13-23(22)12-21-7-10-47-37(43)34(39(53)49(47)19-21)25-15-31(50)27(40)17-29(25)44/h5-6,14-18,21-23,50H,2-4,7-13,19-20H2,1H3/b6-5+,24-14+/t21?,22-,23?/m0/s1.
What are the key properties of [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
[(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate has a molecular weight of 854.56 g/mol, XLogP of 8.48, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(1S)-2-[[1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]cyclopropyl]prop-2-enyl] (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate is sourced from PubChem (CID 163699429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).