1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole

C17H21IN2 — CID 79785484

IUPAC1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole
SMILESCCC1CCCCC1n1cc(-c2ccc(I)cc2)cn1
InChIInChI=1S/C17H21IN2/c1-2-13-5-3-4-6-17(13)20-12-15(11-19-20)14-7-9-16(18)10-8-14/h7-13,17H,2-6H2,1H3
InChIKeyIZLUJDVQAPVKPY-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.30
Rot. Bonds3

About 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole

1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole (PubChem CID 79785484) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole
PubChem CID79785484
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole
SMILESCCC1CCCCC1n1cc(-c2ccc(I)cc2)cn1
InChIInChI=1S/C17H21IN2/c1-2-13-5-3-4-6-17(13)20-12-15(11-19-20)14-7-9-16(18)10-8-14/h7-13,17H,2-6H2,1H3
InChIKeyIZLUJDVQAPVKPY-UHFFFAOYSA-N
XLogP5.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.30
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)-4-(4-iodophenyl)pyrazole?
The IUPAC name of 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole (CID 79785484) is 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole.
What is the SMILES notation for 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole?
The canonical SMILES for 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole is CCC1CCCCC1n1cc(-c2ccc(I)cc2)cn1.
What is the InChIKey of 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole?
The InChIKey is IZLUJDVQAPVKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2/c1-2-13-5-3-4-6-17(13)20-12-15(11-19-20)14-7-9-16(18)10-8-14/h7-13,17H,2-6H2,1H3.
What are the key properties of 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole?
1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole has a molecular weight of 380.27 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole is sourced from PubChem (CID 79785484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).