1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole

C9H15IN2O — CID 146378827

IUPAC1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole
SMILESCOc1c(I)nn(C(C)(C)C)c1C
InChIInChI=1S/C9H15IN2O/c1-6-7(13-5)8(10)11-12(6)9(2,3)4/h1-5H3
InChIKeyKAZOGHNELWMSOZ-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.56
Rot. Bonds1

About 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole

1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole (PubChem CID 146378827) has the molecular formula C9H15IN2O and a molecular weight of 294.14 g/mol. Its IUPAC name is 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole
PubChem CID146378827
Molecular FormulaC9H15IN2O
Molecular Weight294.14 g/mol
Exact Mass294.02
IUPAC Name1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole
SMILESCOc1c(I)nn(C(C)(C)C)c1C
InChIInChI=1S/C9H15IN2O/c1-6-7(13-5)8(10)11-12(6)9(2,3)4/h1-5H3
InChIKeyKAZOGHNELWMSOZ-UHFFFAOYSA-N
XLogP2.56
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3,4-dimethoxy-5-methylpyrazole
CID 146378620
1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
CID 146379047
(1-tert-butyl-3,5-dimethylpyrazol-4-yl) acetate
CID 66937923
1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
1-tert-butyl-3-methoxy-5-methyl-1,2,4-triazole
CID 146378040
1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
CID 146379021
1-tert-butyl-3,5-dimethoxy-1,2,4-triazole
CID 146379255
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
CID 146379013
1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole
CID 126752699
1-tert-butyl-5-methoxy-3-methyl-4-(trifluoromethyl)pyrazole
CID 146379055

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole?
The IUPAC name of 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole (CID 146378827) is 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole.
What is the SMILES notation for 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole?
The canonical SMILES for 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole is COc1c(I)nn(C(C)(C)C)c1C.
What is the InChIKey of 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole?
The InChIKey is KAZOGHNELWMSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O/c1-6-7(13-5)8(10)11-12(6)9(2,3)4/h1-5H3.
What are the key properties of 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole?
1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole has a molecular weight of 294.14 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole is sourced from PubChem (CID 146378827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).