1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one

C26H34N4O3 — CID 174391821

IUPAC1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
SMILESCCC(=O)C(OC)c1ccc(OCCCCN2CCN(c3n[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C26H34N4O3/c1-3-24(31)25(32-2)20-10-12-21(13-11-20)33-19-7-6-14-29-15-17-30(18-16-29)26-22-8-4-5-9-23(22)27-28-26/h4-5,8-13,25H,3,6-7,14-19H2,1-2H3,(H,27,28)
InChIKeyPREXTASBCODPLK-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.21
Rot. Bonds11

About 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one

1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one (PubChem CID 174391821) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
PubChem CID174391821
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
SMILESCCC(=O)C(OC)c1ccc(OCCCCN2CCN(c3n[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C26H34N4O3/c1-3-24(31)25(32-2)20-10-12-21(13-11-20)33-19-7-6-14-29-15-17-30(18-16-29)26-22-8-4-5-9-23(22)27-28-26/h4-5,8-13,25H,3,6-7,14-19H2,1-2H3,(H,27,28)
InChIKeyPREXTASBCODPLK-UHFFFAOYSA-N
XLogP4.21
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
CID 174404881
3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one
CID 70340905
ethane;3-(4-methylpiperazin-1-yl)-1H-indazole
CID 54533851
2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one
CID 160748550
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]ethanol
CID 11857382
3-[4-(2-pyrrolidin-2-ylethyl)piperazin-1-yl]-1H-indazole
CID 77421538
4-[4-[6-(4-methoxyphenoxy)hexyl]piperazin-1-yl]-2,6-dipyridin-2-ylpyrimidine
CID 19894595
2-[4-[5-(4-propan-2-ylphenoxy)pentyl]piperazin-1-yl]-1,3-thiazole
CID 57388879
1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride
CID 56955425
ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate
CID 139690631

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
The IUPAC name of 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one (CID 174391821) is 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one.
What is the SMILES notation for 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
The canonical SMILES for 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one is CCC(=O)C(OC)c1ccc(OCCCCN2CCN(c3n[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
The InChIKey is PREXTASBCODPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-3-24(31)25(32-2)20-10-12-21(13-11-20)33-19-7-6-14-29-15-17-30(18-16-29)26-22-8-4-5-9-23(22)27-28-26/h4-5,8-13,25H,3,6-7,14-19H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one has a molecular weight of 450.58 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one is sourced from PubChem (CID 174391821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).