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

C12H17N3O — CID 63750978

IUPAC5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC2CCCCC2)c1C#N
InChIInChI=1S/C12H17N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h10H,3-7H2,1-2H3
InChIKeyPQYKZQZQVSNAOI-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.31
Rot. Bonds2

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

5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63750978) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63750978
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC2CCCCC2)c1C#N
InChIInChI=1S/C12H17N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h10H,3-7H2,1-2H3
InChIKeyPQYKZQZQVSNAOI-UHFFFAOYSA-N
XLogP2.31
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile (CID 63750978) is 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(OC2CCCCC2)c1C#N.
What is the InChIKey of 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is PQYKZQZQVSNAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h10H,3-7H2,1-2H3.
What are the key properties of 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile?
5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyloxy-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63750978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).