3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile

C15H17N3O2 — CID 99839154

IUPAC3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile
SMILESCCn1cc(OCCCOc2cccc(C#N)c2)cn1
InChIInChI=1S/C15H17N3O2/c1-2-18-12-15(11-17-18)20-8-4-7-19-14-6-3-5-13(9-14)10-16/h3,5-6,9,11-12H,2,4,7-8H2,1H3
InChIKeyHIERSZCDAQQQLT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.62
Rot. Bonds7

About 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile

3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile (PubChem CID 99839154) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile
PubChem CID99839154
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile
SMILESCCn1cc(OCCCOc2cccc(C#N)c2)cn1
InChIInChI=1S/C15H17N3O2/c1-2-18-12-15(11-17-18)20-8-4-7-19-14-6-3-5-13(9-14)10-16/h3,5-6,9,11-12H,2,4,7-8H2,1H3
InChIKeyHIERSZCDAQQQLT-UHFFFAOYSA-N
XLogP2.62
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile?
The IUPAC name of 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile (CID 99839154) is 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile is CCn1cc(OCCCOc2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile?
The InChIKey is HIERSZCDAQQQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-18-12-15(11-17-18)20-8-4-7-19-14-6-3-5-13(9-14)10-16/h3,5-6,9,11-12H,2,4,7-8H2,1H3.
What are the key properties of 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile?
3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylpyrazol-4-yl)oxypropoxy]benzonitrile is sourced from PubChem (CID 99839154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).