[1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate

C23H24N4O3 — CID 174499527

IUPAC[1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCNCC1)C(=O)c1ccc(C=Cc2n[nH]c3ccccc23)cc1
InChIInChI=1S/C23H24N4O3/c1-16(30-23(29)27-14-12-24-13-15-27)22(28)18-9-6-17(7-10-18)8-11-21-19-4-2-3-5-20(19)25-26-21/h2-11,16,24H,12-15H2,1H3,(H,25,26)
InChIKeyAUBZGHUTVQCMPV-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.35
Rot. Bonds5

About [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate

[1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate (PubChem CID 174499527) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate
PubChem CID174499527
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCNCC1)C(=O)c1ccc(C=Cc2n[nH]c3ccccc23)cc1
InChIInChI=1S/C23H24N4O3/c1-16(30-23(29)27-14-12-24-13-15-27)22(28)18-9-6-17(7-10-18)8-11-21-19-4-2-3-5-20(19)25-26-21/h2-11,16,24H,12-15H2,1H3,(H,25,26)
InChIKeyAUBZGHUTVQCMPV-UHFFFAOYSA-N
XLogP3.35
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67089837
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002
tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
CID 67090112
2-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 67090329
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 67089867
3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
CID 67090021
2-hydroxy-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]ethanone
CID 67089995
1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 67090706
1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-N-methylpiperidine-4-carboxamide
CID 67089780
3-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidin-4-yl]-1,1-dimethylurea
CID 67090064
N,N-diethyl-1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidine-4-carboxamide
CID 67090044
tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
CID 67089983

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate?
The IUPAC name of [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate (CID 174499527) is [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate.
What is the SMILES notation for [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate?
The canonical SMILES for [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate is CC(OC(=O)N1CCNCC1)C(=O)c1ccc(C=Cc2n[nH]c3ccccc23)cc1.
What is the InChIKey of [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate?
The InChIKey is AUBZGHUTVQCMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16(30-23(29)27-14-12-24-13-15-27)22(28)18-9-6-17(7-10-18)8-11-21-19-4-2-3-5-20(19)25-26-21/h2-11,16,24H,12-15H2,1H3,(H,25,26).
What are the key properties of [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate?
[1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-oxopropan-2-yl] piperazine-1-carboxylate is sourced from PubChem (CID 174499527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).