1-tert-butyl-4-iodo-3,5-dimethoxypyrazole

C9H15IN2O2 — CID 146377133

IUPAC1-tert-butyl-4-iodo-3,5-dimethoxypyrazole
SMILESCOc1nn(C(C)(C)C)c(OC)c1I
InChIInChI=1S/C9H15IN2O2/c1-9(2,3)12-8(14-5)6(10)7(11-12)13-4/h1-5H3
InChIKeyCUBCWHAGNOILQP-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.26
Rot. Bonds2

About 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole

1-tert-butyl-4-iodo-3,5-dimethoxypyrazole (PubChem CID 146377133) has the molecular formula C9H15IN2O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-iodo-3,5-dimethoxypyrazole
PubChem CID146377133
Molecular FormulaC9H15IN2O2
Molecular Weight310.14 g/mol
Exact Mass310.02
IUPAC Name1-tert-butyl-4-iodo-3,5-dimethoxypyrazole
SMILESCOc1nn(C(C)(C)C)c(OC)c1I
InChIInChI=1S/C9H15IN2O2/c1-9(2,3)12-8(14-5)6(10)7(11-12)13-4/h1-5H3
InChIKeyCUBCWHAGNOILQP-UHFFFAOYSA-N
XLogP2.26
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-4-iodo-3,5-dimethoxypyrazole?
The IUPAC name of 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole (CID 146377133) is 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole.
What is the SMILES notation for 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole?
The canonical SMILES for 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole is COc1nn(C(C)(C)C)c(OC)c1I.
What is the InChIKey of 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole?
The InChIKey is CUBCWHAGNOILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O2/c1-9(2,3)12-8(14-5)6(10)7(11-12)13-4/h1-5H3.
What are the key properties of 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole?
1-tert-butyl-4-iodo-3,5-dimethoxypyrazole has a molecular weight of 310.14 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-iodo-3,5-dimethoxypyrazole is sourced from PubChem (CID 146377133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).