methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C23H32N2O4 — CID 130467665

IUPACmethyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C=CC(=O)/C1=C/C[C@@H](O)CCc1cc(C)n(C)n1
InChIInChI=1S/C23H32N2O4/c1-17-16-19(24-25(17)2)11-12-20(26)13-14-21-18(10-15-22(21)27)8-6-4-5-7-9-23(28)29-3/h4,6,10,14-16,18,20,26H,5,7-9,11-13H2,1-3H3/b6-4-,21-14+/t18-,20-/m0/s1
InChIKeyNJMGHZRADIKRHA-NWYSWPDRSA-N
MW400.52 g/mol
LogP3.38
Rot. Bonds11

About methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 130467665) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID130467665
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namemethyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C=CC(=O)/C1=C/C[C@@H](O)CCc1cc(C)n(C)n1
InChIInChI=1S/C23H32N2O4/c1-17-16-19(24-25(17)2)11-12-20(26)13-14-21-18(10-15-22(21)27)8-6-4-5-7-9-23(28)29-3/h4,6,10,14-16,18,20,26H,5,7-9,11-13H2,1-3H3/b6-4-,21-14+/t18-,20-/m0/s1
InChIKeyNJMGHZRADIKRHA-NWYSWPDRSA-N
XLogP3.38
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 130467665) is methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C=CC(=O)/C1=C/C[C@@H](O)CCc1cc(C)n(C)n1.
What is the InChIKey of methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is NJMGHZRADIKRHA-NWYSWPDRSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-17-16-19(24-25(17)2)11-12-20(26)13-14-21-18(10-15-22(21)27)8-6-4-5-7-9-23(28)29-3/h4,6,10,14-16,18,20,26H,5,7-9,11-13H2,1-3H3/b6-4-,21-14+/t18-,20-/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 400.52 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,5E)-5-[(3S)-5-(1,5-dimethylpyrazol-3-yl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 130467665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).