5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one

C18H25N3O2 — CID 152781855

IUPAC5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CCCOc2cccc(CN3CCCCC3)c2)[nH][nH]1
InChIInChI=1S/C18H25N3O2/c22-18-13-16(19-20-18)7-5-11-23-17-8-4-6-15(12-17)14-21-9-2-1-3-10-21/h4,6,8,12-13H,1-3,5,7,9-11,14H2,(H2,19,20,22)
InChIKeyKXJGCQRZURSTPZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.70
Rot. Bonds7

About 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one

5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one (PubChem CID 152781855) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
PubChem CID152781855
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CCCOc2cccc(CN3CCCCC3)c2)[nH][nH]1
InChIInChI=1S/C18H25N3O2/c22-18-13-16(19-20-18)7-5-11-23-17-8-4-6-15(12-17)14-21-9-2-1-3-10-21/h4,6,8,12-13H,1-3,5,7,9-11,14H2,(H2,19,20,22)
InChIKeyKXJGCQRZURSTPZ-UHFFFAOYSA-N
XLogP2.70
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one (CID 152781855) is 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one is O=c1cc(CCCOc2cccc(CN3CCCCC3)c2)[nH][nH]1.
What is the InChIKey of 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one?
The InChIKey is KXJGCQRZURSTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-18-13-16(19-20-18)7-5-11-23-17-8-4-6-15(12-17)14-21-9-2-1-3-10-21/h4,6,8,12-13H,1-3,5,7,9-11,14H2,(H2,19,20,22).
What are the key properties of 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one?
5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one has a molecular weight of 315.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 152781855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).