2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile

C14H21N3S — CID 55071107

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(Sc2cc(C)nn2C)C1
InChIInChI=1S/C14H21N3S/c1-4-11-5-6-12(9-15)13(8-11)18-14-7-10(2)16-17(14)3/h7,11-13H,4-6,8H2,1-3H3
InChIKeyMVMLIXQMZDOLIF-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.54
Rot. Bonds3

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile (PubChem CID 55071107) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile
PubChem CID55071107
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(Sc2cc(C)nn2C)C1
InChIInChI=1S/C14H21N3S/c1-4-11-5-6-12(9-15)13(8-11)18-14-7-10(2)16-17(14)3/h7,11-13H,4-6,8H2,1-3H3
InChIKeyMVMLIXQMZDOLIF-UHFFFAOYSA-N
XLogP3.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile (CID 55071107) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(Sc2cc(C)nn2C)C1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is MVMLIXQMZDOLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-4-11-5-6-12(9-15)13(8-11)18-14-7-10(2)16-17(14)3/h7,11-13H,4-6,8H2,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 263.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 55071107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).