3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one

C23H25N5O2 — CID 67090021

IUPAC3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
SMILESNCCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C23H25N5O2/c24-12-11-22(29)27-13-15-28(16-14-27)23(30)18-8-5-17(6-9-18)7-10-21-19-3-1-2-4-20(19)25-26-21/h1-10H,11-16,24H2,(H,25,26)/b10-7+
InChIKeyDJRKZTACECHPRO-JXMROGBWSA-N
MW403.49 g/mol
LogP2.37
Rot. Bonds5

About 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one

3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one (PubChem CID 67090021) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
PubChem CID67090021
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
SMILESNCCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C23H25N5O2/c24-12-11-22(29)27-13-15-28(16-14-27)23(30)18-8-5-17(6-9-18)7-10-21-19-3-1-2-4-20(19)25-26-21/h1-10H,11-16,24H2,(H,25,26)/b10-7+
InChIKeyDJRKZTACECHPRO-JXMROGBWSA-N
XLogP2.37
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]ethanone
CID 67089995
[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67089837
1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 67090706
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 67089867
2-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 67090329
tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
CID 67090112
3-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 170858311
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002
1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-N-methylpiperidine-4-carboxamide
CID 67089780
tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
CID 67089983
N,N-diethyl-1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidine-4-carboxamide
CID 67090044
3-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidin-4-yl]-1,1-dimethylurea
CID 67090064

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one (CID 67090021) is 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one is NCCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1.
What is the InChIKey of 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one?
The InChIKey is DJRKZTACECHPRO-JXMROGBWSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-12-11-22(29)27-13-15-28(16-14-27)23(30)18-8-5-17(6-9-18)7-10-21-19-3-1-2-4-20(19)25-26-21/h1-10H,11-16,24H2,(H,25,26)/b10-7+.
What are the key properties of 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one?
3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one has a molecular weight of 403.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 67090021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).