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

C13H19N3O — CID 63751158

IUPAC5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC2CCCCCC2)c1C#N
InChIInChI=1S/C13H19N3O/c1-10-12(9-14)13(16(2)15-10)17-11-7-5-3-4-6-8-11/h11H,3-8H2,1-2H3
InChIKeyJATMLPFSTKTHQQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.70
Rot. Bonds2

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

5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63751158) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63751158
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC2CCCCCC2)c1C#N
InChIInChI=1S/C13H19N3O/c1-10-12(9-14)13(16(2)15-10)17-11-7-5-3-4-6-8-11/h11H,3-8H2,1-2H3
InChIKeyJATMLPFSTKTHQQ-UHFFFAOYSA-N
XLogP2.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile (CID 63751158) is 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(OC2CCCCCC2)c1C#N.
What is the InChIKey of 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is JATMLPFSTKTHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-12(9-14)13(16(2)15-10)17-11-7-5-3-4-6-8-11/h11H,3-8H2,1-2H3.
What are the key properties of 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile?
5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cycloheptyloxy-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63751158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).