1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine

C23H43N3O — CID 167418152

IUPAC1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine
SMILESCC(C)c1cnn(CC2CCN(CCCCOCCCC(C)(C)C)CC2)c1
InChIInChI=1S/C23H43N3O/c1-20(2)22-17-24-26(19-22)18-21-9-13-25(14-10-21)12-6-7-15-27-16-8-11-23(3,4)5/h17,19-21H,6-16,18H2,1-5H3
InChIKeyJZRHUHFIBZJZDJ-UHFFFAOYSA-N
MW377.62 g/mol
LogP5.34
Rot. Bonds11

About 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine

1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine (PubChem CID 167418152) has the molecular formula C23H43N3O and a molecular weight of 377.62 g/mol. Its IUPAC name is 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine
PubChem CID167418152
Molecular FormulaC23H43N3O
Molecular Weight377.62 g/mol
Exact Mass377.34
IUPAC Name1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine
SMILESCC(C)c1cnn(CC2CCN(CCCCOCCCC(C)(C)C)CC2)c1
InChIInChI=1S/C23H43N3O/c1-20(2)22-17-24-26(19-22)18-21-9-13-25(14-10-21)12-6-7-15-27-16-8-11-23(3,4)5/h17,19-21H,6-16,18H2,1-5H3
InChIKeyJZRHUHFIBZJZDJ-UHFFFAOYSA-N
XLogP5.34
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine?
The IUPAC name of 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine (CID 167418152) is 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine.
What is the SMILES notation for 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine?
The canonical SMILES for 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine is CC(C)c1cnn(CC2CCN(CCCCOCCCC(C)(C)C)CC2)c1.
What is the InChIKey of 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine?
The InChIKey is JZRHUHFIBZJZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O/c1-20(2)22-17-24-26(19-22)18-21-9-13-25(14-10-21)12-6-7-15-27-16-8-11-23(3,4)5/h17,19-21H,6-16,18H2,1-5H3.
What are the key properties of 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine?
1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine has a molecular weight of 377.62 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethylpentoxy)butyl]-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine is sourced from PubChem (CID 167418152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).