1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone

C23H35N5O2 — CID 45162099

IUPAC1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C23H35N5O2/c1-3-10-28-21-9-8-19(26-15-13-25(14-16-26)18(2)29)17-20(21)22(24-28)23(30)27-11-6-4-5-7-12-27/h3,19H,1,4-17H2,2H3
InChIKeyZGRYCBBLKTWCRX-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.11
Rot. Bonds4

About 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone

1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 45162099) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
PubChem CID45162099
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C23H35N5O2/c1-3-10-28-21-9-8-19(26-15-13-25(14-16-26)18(2)29)17-20(21)22(24-28)23(30)27-11-6-4-5-7-12-27/h3,19H,1,4-17H2,2H3
InChIKeyZGRYCBBLKTWCRX-UHFFFAOYSA-N
XLogP2.11
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160910
morpholin-4-yl-(5-piperidin-1-yl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45163501
(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95217770
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26220935
azepan-1-yl-(1-methyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45164485
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
[5-(3-ethoxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45160130
5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56701561
[5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 134573901

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone (CID 45162099) is 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone is C=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N1CCN(C(C)=O)CC1)C2.
What is the InChIKey of 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone?
The InChIKey is ZGRYCBBLKTWCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-3-10-28-21-9-8-19(26-15-13-25(14-16-26)18(2)29)17-20(21)22(24-28)23(30)27-11-6-4-5-7-12-27/h3,19H,1,4-17H2,2H3.
What are the key properties of 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 413.57 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 45162099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).