5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole

C16H21N3O — CID 10754601

IUPAC5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole
SMILESc1ccc(-c2cc(OCCCN3CCCC3)n[nH]2)cc1
InChIInChI=1S/C16H21N3O/c1-2-7-14(8-3-1)15-13-16(18-17-15)20-12-6-11-19-9-4-5-10-19/h1-3,7-8,13H,4-6,9-12H2,(H,17,18)
InChIKeyAPQJKPQOMASQNC-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.94
Rot. Bonds6

About 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole

5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole (PubChem CID 10754601) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole.

Molecular Properties

Compound Name5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole
PubChem CID10754601
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole
SMILESc1ccc(-c2cc(OCCCN3CCCC3)n[nH]2)cc1
InChIInChI=1S/C16H21N3O/c1-2-7-14(8-3-1)15-13-16(18-17-15)20-12-6-11-19-9-4-5-10-19/h1-3,7-8,13H,4-6,9-12H2,(H,17,18)
InChIKeyAPQJKPQOMASQNC-UHFFFAOYSA-N
XLogP2.94
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.94
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 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole?
The IUPAC name of 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole (CID 10754601) is 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole.
What is the SMILES notation for 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole?
The canonical SMILES for 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole is c1ccc(-c2cc(OCCCN3CCCC3)n[nH]2)cc1.
What is the InChIKey of 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole?
The InChIKey is APQJKPQOMASQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-7-14(8-3-1)15-13-16(18-17-15)20-12-6-11-19-9-4-5-10-19/h1-3,7-8,13H,4-6,9-12H2,(H,17,18).
What are the key properties of 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole?
5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole has a molecular weight of 271.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole is sourced from PubChem (CID 10754601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).