1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole

C17H21IN2 — CID 79785209

IUPAC1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole
SMILESCC1CCC(n2cc(-c3ccc(I)cc3)cn2)CC1C
InChIInChI=1S/C17H21IN2/c1-12-3-8-17(9-13(12)2)20-11-15(10-19-20)14-4-6-16(18)7-5-14/h4-7,10-13,17H,3,8-9H2,1-2H3
InChIKeyPRCJFUFFHPKCRO-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.15
Rot. Bonds2

About 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole

1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole (PubChem CID 79785209) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole
PubChem CID79785209
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole
SMILESCC1CCC(n2cc(-c3ccc(I)cc3)cn2)CC1C
InChIInChI=1S/C17H21IN2/c1-12-3-8-17(9-13(12)2)20-11-15(10-19-20)14-4-6-16(18)7-5-14/h4-7,10-13,17H,3,8-9H2,1-2H3
InChIKeyPRCJFUFFHPKCRO-UHFFFAOYSA-N
XLogP5.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.15
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-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole (CID 79785209) is 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole is CC1CCC(n2cc(-c3ccc(I)cc3)cn2)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole?
The InChIKey is PRCJFUFFHPKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2/c1-12-3-8-17(9-13(12)2)20-11-15(10-19-20)14-4-6-16(18)7-5-14/h4-7,10-13,17H,3,8-9H2,1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole?
1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole has a molecular weight of 380.27 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole is sourced from PubChem (CID 79785209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).