1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile

C14H23N3O — CID 63750821

IUPAC1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile
SMILESCCCCCCC(C)Oc1c(C#N)c(C)nn1C
InChIInChI=1S/C14H23N3O/c1-5-6-7-8-9-11(2)18-14-13(10-15)12(3)16-17(14)4/h11H,5-9H2,1-4H3
InChIKeyOBTSNUVAJAJFHT-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.34
Rot. Bonds7

About 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile

1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile (PubChem CID 63750821) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile
PubChem CID63750821
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile
SMILESCCCCCCC(C)Oc1c(C#N)c(C)nn1C
InChIInChI=1S/C14H23N3O/c1-5-6-7-8-9-11(2)18-14-13(10-15)12(3)16-17(14)4/h11H,5-9H2,1-4H3
InChIKeyOBTSNUVAJAJFHT-UHFFFAOYSA-N
XLogP3.34
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.34
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-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile (CID 63750821) is 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile is CCCCCCC(C)Oc1c(C#N)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile?
The InChIKey is OBTSNUVAJAJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-5-6-7-8-9-11(2)18-14-13(10-15)12(3)16-17(14)4/h11H,5-9H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile?
1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-octan-2-yloxypyrazole-4-carbonitrile is sourced from PubChem (CID 63750821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).