1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole

C16H16N2OS — CID 56562081

IUPAC1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole
SMILESc1ccc(OCCCn2ccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C16H16N2OS/c1-2-5-15(6-3-1)19-11-4-9-18-10-7-16(17-18)14-8-12-20-13-14/h1-3,5-8,10,12-13H,4,9,11H2
InChIKeyPGOFCPMHHYHULA-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.08
Rot. Bonds6

About 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole

1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole (PubChem CID 56562081) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole
PubChem CID56562081
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole
SMILESc1ccc(OCCCn2ccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C16H16N2OS/c1-2-5-15(6-3-1)19-11-4-9-18-10-7-16(17-18)14-8-12-20-13-14/h1-3,5-8,10,12-13H,4,9,11H2
InChIKeyPGOFCPMHHYHULA-UHFFFAOYSA-N
XLogP4.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.08
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-phenoxypropyl)-3-thiophen-3-ylpyrazole?
The IUPAC name of 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole (CID 56562081) is 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole?
The canonical SMILES for 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole is c1ccc(OCCCn2ccc(-c3ccsc3)n2)cc1.
What is the InChIKey of 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole?
The InChIKey is PGOFCPMHHYHULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-2-5-15(6-3-1)19-11-4-9-18-10-7-16(17-18)14-8-12-20-13-14/h1-3,5-8,10,12-13H,4,9,11H2.
What are the key properties of 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole?
1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole has a molecular weight of 284.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 56562081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).