5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile

C13H21N3O — CID 55242899

IUPAC5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCCCCCCOc1c(C#N)c(C)nn1C
InChIInChI=1S/C13H21N3O/c1-4-5-6-7-8-9-17-13-12(10-14)11(2)15-16(13)3/h4-9H2,1-3H3
InChIKeyFWMFWLWULNKQHT-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.95
Rot. Bonds7

About 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile

5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 55242899) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID55242899
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCCCCCCOc1c(C#N)c(C)nn1C
InChIInChI=1S/C13H21N3O/c1-4-5-6-7-8-9-17-13-12(10-14)11(2)15-16(13)3/h4-9H2,1-3H3
InChIKeyFWMFWLWULNKQHT-UHFFFAOYSA-N
XLogP2.95
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.95
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 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile (CID 55242899) is 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile is CCCCCCCOc1c(C#N)c(C)nn1C.
What is the InChIKey of 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is FWMFWLWULNKQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-5-6-7-8-9-17-13-12(10-14)11(2)15-16(13)3/h4-9H2,1-3H3.
What are the key properties of 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile?
5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 55242899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).