tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate

C25H27ClN4O3 — CID 67090039

IUPACtert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2Cl)CC1
InChIInChI=1S/C25H27ClN4O3/c1-25(2,3)33-24(32)30-14-12-29(13-15-30)23(31)18-10-8-17(16-20(18)26)9-11-22-19-6-4-5-7-21(19)27-28-22/h4-11,16H,12-15H2,1-3H3,(H,27,28)
InChIKeyPSTGZJWHZUVKLN-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate (PubChem CID 67090039) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate
PubChem CID67090039
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Nametert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2Cl)CC1
InChIInChI=1S/C25H27ClN4O3/c1-25(2,3)33-24(32)30-14-12-29(13-15-30)23(31)18-10-8-17(16-20(18)26)9-11-22-19-6-4-5-7-21(19)27-28-22/h4-11,16H,12-15H2,1-3H3,(H,27,28)
InChIKeyPSTGZJWHZUVKLN-UHFFFAOYSA-N
XLogP5.08
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
CID 67090112
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
CID 67089983
1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 67090706
[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]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 67089867
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002
3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
CID 67090021
1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-N-methylpiperidine-4-carboxamide
CID 67089780
2-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 67090329
3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one
CID 86937466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate (CID 67090039) is tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is PSTGZJWHZUVKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-25(2,3)33-24(32)30-14-12-29(13-15-30)23(31)18-10-8-17(16-20(18)26)9-11-22-19-6-4-5-7-21(19)27-28-22/h4-11,16H,12-15H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 466.97 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67090039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).