(1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

C22H28N2O3 — CID 130467675

IUPAC(1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCc1cc(CC[C@H]2C/C=C3/C(=O)C=C[C@@H]3C/C=C\CCCC(=O)O2)nn1C
InChIInChI=1S/C22H28N2O3/c1-16-15-18(23-24(16)2)10-11-19-12-13-20-17(9-14-21(20)25)7-5-3-4-6-8-22(26)27-19/h3,5,9,13-15,17,19H,4,6-8,10-12H2,1-2H3/b5-3-,20-13+/t17-,19-/m0/s1
InChIKeyWPRFTWBWOIKHKZ-XLAAJYGASA-N
MW368.48 g/mol
LogP3.77
Rot. Bonds3

About (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

(1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (PubChem CID 130467675) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.

Molecular Properties

Compound Name(1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
PubChem CID130467675
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCc1cc(CC[C@H]2C/C=C3/C(=O)C=C[C@@H]3C/C=C\CCCC(=O)O2)nn1C
InChIInChI=1S/C22H28N2O3/c1-16-15-18(23-24(16)2)10-11-19-12-13-20-17(9-14-21(20)25)7-5-3-4-6-8-22(26)27-19/h3,5,9,13-15,17,19H,4,6-8,10-12H2,1-2H3/b5-3-,20-13+/t17-,19-/m0/s1
InChIKeyWPRFTWBWOIKHKZ-XLAAJYGASA-N
XLogP3.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione with MolForge

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Related Compounds

[5-(2,5-Dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate
CID 14536274
[5-(2,5-Dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate
CID 57242686
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
3-Methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
CID 135136204
1-[5-Methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
CID 135136214
1-(1-Methyl-3-propylpyrazol-5-yl)-3-(oxolan-3-yl)propan-1-one
CID 149131791
1-(5-Ethyl-1-methylpyrazol-3-yl)-3-(oxan-4-yl)propan-1-one
CID 149925852
Ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
CID 154683252
Methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
CID 154683253
Methyl 5-(5-cyclopropyl-1-methylpyrazol-3-yl)pentanoate
CID 155063922
5-[2-[5-[2-(3,4-dihydro-2H-pyran-6-yl)propyl]-1-methylpyrazol-3-yl]propyl]-2-propan-2-ylcyclopent-2-en-1-one
CID 155242886
1-(3-Butyl-1-methylpyrazol-5-yl)-3-(oxolan-3-yl)propan-1-one
CID 158752187

Frequently Asked Questions

What is the IUPAC name of (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The IUPAC name of (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (CID 130467675) is (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.
What is the SMILES notation for (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The canonical SMILES for (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is Cc1cc(CC[C@H]2C/C=C3/C(=O)C=C[C@@H]3C/C=C\CCCC(=O)O2)nn1C.
What is the InChIKey of (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The InChIKey is WPRFTWBWOIKHKZ-XLAAJYGASA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16-15-18(23-24(16)2)10-11-19-12-13-20-17(9-14-21(20)25)7-5-3-4-6-8-22(26)27-19/h3,5,9,13-15,17,19H,4,6-8,10-12H2,1-2H3/b5-3-,20-13+/t17-,19-/m0/s1.
What are the key properties of (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
(1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione has a molecular weight of 368.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,10Z,13S)-4-[2-(1,5-dimethylpyrazol-3-yl)ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is sourced from PubChem (CID 130467675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).