1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine

C25H29Cl2N3O — CID 11518209

IUPAC1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine
SMILESCc1cc(OCCCCN2CCC(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2N3O/c1-19-17-25(28-30(19)22-9-10-23(26)24(27)18-22)31-16-6-5-13-29-14-11-21(12-15-29)20-7-3-2-4-8-20/h2-4,7-10,17-18,21H,5-6,11-16H2,1H3
InChIKeyPKBREWIOYKTNBB-UHFFFAOYSA-N
MW458.43 g/mol
LogP6.53
Rot. Bonds8

About 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine

1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine (PubChem CID 11518209) has the molecular formula C25H29Cl2N3O and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine
PubChem CID11518209
Molecular FormulaC25H29Cl2N3O
Molecular Weight458.43 g/mol
Exact Mass457.17
IUPAC Name1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine
SMILESCc1cc(OCCCCN2CCC(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2N3O/c1-19-17-25(28-30(19)22-9-10-23(26)24(27)18-22)31-16-6-5-13-29-14-11-21(12-15-29)20-7-3-2-4-8-20/h2-4,7-10,17-18,21H,5-6,11-16H2,1H3
InChIKeyPKBREWIOYKTNBB-UHFFFAOYSA-N
XLogP6.53
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dichlorophenyl)-5-methyl-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
CID 11494380
1-(3,4-Dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole
CID 11501260
1-[2-[1-(3,4-Dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]piperidine
CID 11508643
1-(3,4-Dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 11522946
N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine
CID 11531518
4-[4-[1-(3,4-Dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine
CID 11552718
1-[4-[1-(3,4-Dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine
CID 11567446
4-{2-(1-(3,4-Dichlorophenyl)-5-methyl-1h pyrazol-3-yloxy)ethyl}morpholine
CID 11573971
2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylethanamine
CID 11602582
4-[2-[1-(3,4-Dichlorophenyl)-5-phenylpyrazol-3-yl]oxyethyl]morpholine
CID 11604103
1-{4-[1-(3,4-Dichlorophenyl)-5-methyl-1H-pyrazol-3-yloxy]butyl}piperidine
CID 11625126
4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine
CID 11632093

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine?
The IUPAC name of 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine (CID 11518209) is 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine?
The canonical SMILES for 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine is Cc1cc(OCCCCN2CCC(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine?
The InChIKey is PKBREWIOYKTNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O/c1-19-17-25(28-30(19)22-9-10-23(26)24(27)18-22)31-16-6-5-13-29-14-11-21(12-15-29)20-7-3-2-4-8-20/h2-4,7-10,17-18,21H,5-6,11-16H2,1H3.
What are the key properties of 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine?
1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine has a molecular weight of 458.43 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-phenylpiperidine is sourced from PubChem (CID 11518209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).