1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole

C9H12F3IN2O — CID 146379047

IUPAC1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
SMILESCOc1c(C(F)(F)F)c(I)nn1C(C)(C)C
InChIInChI=1S/C9H12F3IN2O/c1-8(2,3)15-7(16-4)5(6(13)14-15)9(10,11)12/h1-4H3
InChIKeyCVUCMASENNORBB-UHFFFAOYSA-N
MW348.11 g/mol
LogP3.27
Rot. Bonds1

About 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole

1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole (PubChem CID 146379047) has the molecular formula C9H12F3IN2O and a molecular weight of 348.11 g/mol. Its IUPAC name is 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
PubChem CID146379047
Molecular FormulaC9H12F3IN2O
Molecular Weight348.11 g/mol
Exact Mass347.99
IUPAC Name1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
SMILESCOc1c(C(F)(F)F)c(I)nn1C(C)(C)C
InChIInChI=1S/C9H12F3IN2O/c1-8(2,3)15-7(16-4)5(6(13)14-15)9(10,11)12/h1-4H3
InChIKeyCVUCMASENNORBB-UHFFFAOYSA-N
XLogP3.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 53.27
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-3,5-dimethoxy-4-(trifluoromethyl)pyrazole
CID 146379044
1-tert-butyl-5-methoxy-3-methyl-4-(trifluoromethyl)pyrazole
CID 146379055
1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153
1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole
CID 146378827
3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole
CID 162609702
4-bromo-1-tert-butyl-3,5-dimethoxypyrazole
CID 147500583
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
CID 146379021
1-tert-butyl-4-fluoro-5-methoxytriazole
CID 146378180
1-tert-butyl-4-fluoro-5-methoxypyrazole
CID 146376902
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
N-(1-tert-butyl-3-fluoro-5-methoxypyrazol-4-yl)acetamide
CID 146379239

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole (CID 146379047) is 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole is COc1c(C(F)(F)F)c(I)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole?
The InChIKey is CVUCMASENNORBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IN2O/c1-8(2,3)15-7(16-4)5(6(13)14-15)9(10,11)12/h1-4H3.
What are the key properties of 1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole?
1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole has a molecular weight of 348.11 g/mol, XLogP of 3.27, 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-5-methoxy-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146379047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).