1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole

C11H17IN2O — CID 116525428

IUPAC1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
SMILESCc1cn(CC2CCC(C)(C)O2)nc1I
InChIInChI=1S/C11H17IN2O/c1-8-6-14(13-10(8)12)7-9-4-5-11(2,3)15-9/h6,9H,4-5,7H2,1-3H3
InChIKeySZQVLZSJBREEFU-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.75
Rot. Bonds2

About 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole

1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole (PubChem CID 116525428) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole.

Molecular Properties

Compound Name1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
PubChem CID116525428
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
SMILESCc1cn(CC2CCC(C)(C)O2)nc1I
InChIInChI=1S/C11H17IN2O/c1-8-6-14(13-10(8)12)7-9-4-5-11(2,3)15-9/h6,9H,4-5,7H2,1-3H3
InChIKeySZQVLZSJBREEFU-UHFFFAOYSA-N
XLogP2.75
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole?
The IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole (CID 116525428) is 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole.
What is the SMILES notation for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole?
The canonical SMILES for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole is Cc1cn(CC2CCC(C)(C)O2)nc1I.
What is the InChIKey of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole?
The InChIKey is SZQVLZSJBREEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-8-6-14(13-10(8)12)7-9-4-5-11(2,3)15-9/h6,9H,4-5,7H2,1-3H3.
What are the key properties of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole?
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole has a molecular weight of 320.17 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole is sourced from PubChem (CID 116525428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).