1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole

C9H11IN2 — CID 155970439

IUPAC1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole
SMILESCc1cnn(C23CC(I)(C2)C3)c1
InChIInChI=1S/C9H11IN2/c1-7-2-11-12(3-7)9-4-8(10,5-9)6-9/h2-3H,4-6H2,1H3
InChIKeyMNDGHVPLFNVMPT-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.26
Rot. Bonds1

About 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole

1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole (PubChem CID 155970439) has the molecular formula C9H11IN2 and a molecular weight of 274.10 g/mol. Its IUPAC name is 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole
PubChem CID155970439
Molecular FormulaC9H11IN2
Molecular Weight274.10 g/mol
Exact Mass274.00
IUPAC Name1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole
SMILESCc1cnn(C23CC(I)(C2)C3)c1
InChIInChI=1S/C9H11IN2/c1-7-2-11-12(3-7)9-4-8(10,5-9)6-9/h2-3H,4-6H2,1H3
InChIKeyMNDGHVPLFNVMPT-UHFFFAOYSA-N
XLogP2.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole?
The IUPAC name of 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole (CID 155970439) is 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole.
What is the SMILES notation for 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole?
The canonical SMILES for 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole is Cc1cnn(C23CC(I)(C2)C3)c1.
What is the InChIKey of 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole?
The InChIKey is MNDGHVPLFNVMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2/c1-7-2-11-12(3-7)9-4-8(10,5-9)6-9/h2-3H,4-6H2,1H3.
What are the key properties of 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole?
1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole has a molecular weight of 274.10 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-4-methylpyrazole is sourced from PubChem (CID 155970439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).