1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine

C18H25N3O — CID 56661468

IUPAC1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine
SMILESCn1nccc1-c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H25N3O/c1-20-18(10-11-19-20)16-6-8-17(9-7-16)22-15-5-14-21-12-3-2-4-13-21/h6-11H,2-5,12-15H2,1H3
InChIKeyXBIDNEGDXXMQIB-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.34
Rot. Bonds6

About 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine

1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine (PubChem CID 56661468) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine
PubChem CID56661468
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine
SMILESCn1nccc1-c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H25N3O/c1-20-18(10-11-19-20)16-6-8-17(9-7-16)22-15-5-14-21-12-3-2-4-13-21/h6-11H,2-5,12-15H2,1H3
InChIKeyXBIDNEGDXXMQIB-UHFFFAOYSA-N
XLogP3.34
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.34
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-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine (CID 56661468) is 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine is Cn1nccc1-c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine?
The InChIKey is XBIDNEGDXXMQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-20-18(10-11-19-20)16-6-8-17(9-7-16)22-15-5-14-21-12-3-2-4-13-21/h6-11H,2-5,12-15H2,1H3.
What are the key properties of 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine?
1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine has a molecular weight of 299.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylpyrazol-3-yl)phenoxy]propyl]piperidine is sourced from PubChem (CID 56661468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).