6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine

C21H17N3O — CID 172543885

IUPAC6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine
SMILESC=C/C=C/C=C/O/C=C/c1cc(-c2ccccc2)c2nncc-2cn1
InChIInChI=1S/C21H17N3O/c1-2-3-4-8-12-25-13-11-19-14-20(17-9-6-5-7-10-17)21-18(15-22-19)16-23-24-21/h2-16H,1H2/b4-3+,12-8+,13-11+
InChIKeySGSQEZFXPMSRNN-ULWZBXQNSA-N
MW327.39 g/mol
LogP4.89
Rot. Bonds6

About 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine

6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine (PubChem CID 172543885) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine
PubChem CID172543885
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine
SMILESC=C/C=C/C=C/O/C=C/c1cc(-c2ccccc2)c2nncc-2cn1
InChIInChI=1S/C21H17N3O/c1-2-3-4-8-12-25-13-11-19-14-20(17-9-6-5-7-10-17)21-18(15-22-19)16-23-24-21/h2-16H,1H2/b4-3+,12-8+,13-11+
InChIKeySGSQEZFXPMSRNN-ULWZBXQNSA-N
XLogP4.89
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine with MolForge

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Related Compounds

4-(1-Phenyl-1H-pyrazol-4-YL)quinoline
CID 3525815
Pyrazolo[3,4-d]azepine
CID 67269474
3-{3-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl}pyridine
CID 31134398
4-[3-(4-Fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]pyridine
CID 58265211
4-(1-Methyl-1H-pyrazol-4-YL)quinoline
CID 3654912
2-Butylpyrazolo[5,1-a]isoquinoline
CID 13161783
Trimethyl-[2-[(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)methoxy]ethyl]silane
CID 42612113
Trimethyl-[2-[(4-phenyl-3-pyridin-3-ylpyrazol-1-yl)methoxy]ethyl]silane
CID 42612114
1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
CID 86250654
Dihydroindolo[3,2-c]benzazepine
CID 129723751
Pyrrolo-[2,3]diazepine
CID 129758478
Diazepino[5,6-b]indole
CID 129873793

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine?
The IUPAC name of 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine (CID 172543885) is 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine.
What is the SMILES notation for 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine?
The canonical SMILES for 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine is C=C/C=C/C=C/O/C=C/c1cc(-c2ccccc2)c2nncc-2cn1.
What is the InChIKey of 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine?
The InChIKey is SGSQEZFXPMSRNN-ULWZBXQNSA-N. The full InChI is InChI=1S/C21H17N3O/c1-2-3-4-8-12-25-13-11-19-14-20(17-9-6-5-7-10-17)21-18(15-22-19)16-23-24-21/h2-16H,1H2/b4-3+,12-8+,13-11+.
What are the key properties of 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine?
6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine has a molecular weight of 327.39 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[(1E,3E)-hexa-1,3,5-trienoxy]ethenyl]-8-phenylpyrazolo[4,3-c]azepine is sourced from PubChem (CID 172543885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).