3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile

C17H21N3O — CID 82696240

IUPAC3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
SMILESCCc1cc(CC)n(CCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C17H21N3O/c1-3-15-12-16(4-2)20(19-15)9-6-10-21-17-8-5-7-14(11-17)13-18/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3
InChIKeyKIYGMYSVPMTLBU-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.35
Rot. Bonds7

About 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile

3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile (PubChem CID 82696240) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
PubChem CID82696240
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
SMILESCCc1cc(CC)n(CCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C17H21N3O/c1-3-15-12-16(4-2)20(19-15)9-6-10-21-17-8-5-7-14(11-17)13-18/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3
InChIKeyKIYGMYSVPMTLBU-UHFFFAOYSA-N
XLogP3.35
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.35
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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Related Compounds

[4-[3-(3,5-diethylpyrazol-1-yl)propoxy]phenyl]methanamine
CID 82696076
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile (CID 82696240) is 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile is CCc1cc(CC)n(CCCOc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile?
The InChIKey is KIYGMYSVPMTLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-15-12-16(4-2)20(19-15)9-6-10-21-17-8-5-7-14(11-17)13-18/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3.
What are the key properties of 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile?
3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 82696240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).