3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine

C23H26ClN3O — CID 110089792

IUPAC3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine
SMILESClc1ccc(-c2cn[nH]c2C2CCCN(CCOCc3ccccc3)C2)cc1
InChIInChI=1S/C23H26ClN3O/c24-21-10-8-19(9-11-21)22-15-25-26-23(22)20-7-4-12-27(16-20)13-14-28-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,15,20H,4,7,12-14,16-17H2,(H,25,26)
InChIKeyHLLSWNQLBVPWBK-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.13
Rot. Bonds7

About 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine

3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine (PubChem CID 110089792) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine
PubChem CID110089792
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine
SMILESClc1ccc(-c2cn[nH]c2C2CCCN(CCOCc3ccccc3)C2)cc1
InChIInChI=1S/C23H26ClN3O/c24-21-10-8-19(9-11-21)22-15-25-26-23(22)20-7-4-12-27(16-20)13-14-28-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,15,20H,4,7,12-14,16-17H2,(H,25,26)
InChIKeyHLLSWNQLBVPWBK-UHFFFAOYSA-N
XLogP5.13
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine?
The IUPAC name of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine (CID 110089792) is 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine?
The canonical SMILES for 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine is Clc1ccc(-c2cn[nH]c2C2CCCN(CCOCc3ccccc3)C2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine?
The InChIKey is HLLSWNQLBVPWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c24-21-10-8-19(9-11-21)22-15-25-26-23(22)20-7-4-12-27(16-20)13-14-28-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,15,20H,4,7,12-14,16-17H2,(H,25,26).
What are the key properties of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine?
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine has a molecular weight of 395.93 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine is sourced from PubChem (CID 110089792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).