[5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

C21H32N4O — CID 45164429

IUPAC[5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCCC2)c2c1CCC(N1CCCCCC1)C2
InChIInChI=1S/C21H32N4O/c1-2-11-25-19-10-9-17(23-12-5-3-4-6-13-23)16-18(19)20(22-25)21(26)24-14-7-8-15-24/h2,17H,1,3-16H2
InChIKeyIQGXQSZLWXFGND-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.04
Rot. Bonds4

About [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

[5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45164429) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID45164429
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name[5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCCC2)c2c1CCC(N1CCCCCC1)C2
InChIInChI=1S/C21H32N4O/c1-2-11-25-19-10-9-17(23-12-5-3-4-6-13-23)16-18(19)20(22-25)21(26)24-14-7-8-15-24/h2,17H,1,3-16H2
InChIKeyIQGXQSZLWXFGND-UHFFFAOYSA-N
XLogP3.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (CID 45164429) is [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is C=CCn1nc(C(=O)N2CCCC2)c2c1CCC(N1CCCCCC1)C2.
What is the InChIKey of [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IQGXQSZLWXFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-2-11-25-19-10-9-17(23-12-5-3-4-6-13-23)16-18(19)20(22-25)21(26)24-14-7-8-15-24/h2,17H,1,3-16H2.
What are the key properties of [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
[5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 356.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45164429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).