1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole

C12H19IN2 — CID 79788297

IUPAC1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole
SMILESCCC1CCCCC1n1cc(C)c(I)n1
InChIInChI=1S/C12H19IN2/c1-3-10-6-4-5-7-11(10)15-8-9(2)12(13)14-15/h8,10-11H,3-7H2,1-2H3
InChIKeyKIKKPUJVKDILGI-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.94
Rot. Bonds2

About 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole

1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole (PubChem CID 79788297) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole.

Molecular Properties

Compound Name1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole
PubChem CID79788297
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole
SMILESCCC1CCCCC1n1cc(C)c(I)n1
InChIInChI=1S/C12H19IN2/c1-3-10-6-4-5-7-11(10)15-8-9(2)12(13)14-15/h8,10-11H,3-7H2,1-2H3
InChIKeyKIKKPUJVKDILGI-UHFFFAOYSA-N
XLogP3.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole?
The IUPAC name of 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole (CID 79788297) is 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole.
What is the SMILES notation for 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole?
The canonical SMILES for 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole is CCC1CCCCC1n1cc(C)c(I)n1.
What is the InChIKey of 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole?
The InChIKey is KIKKPUJVKDILGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2/c1-3-10-6-4-5-7-11(10)15-8-9(2)12(13)14-15/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole?
1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole has a molecular weight of 318.20 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohexyl)-3-iodo-4-methylpyrazole is sourced from PubChem (CID 79788297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).