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

C9H15IN2 — CID 146379445

IUPAC3-tert-butyl-5-iodo-1,4-dimethylpyrazole
SMILESCc1c(C(C)(C)C)nn(C)c1I
InChIInChI=1S/C9H15IN2/c1-6-7(9(2,3)4)11-12(5)8(6)10/h1-5H3
InChIKeyIURHSMWCMRSMCG-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.63
Rot. Bonds

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

3-tert-butyl-5-iodo-1,4-dimethylpyrazole (PubChem CID 146379445) has the molecular formula C9H15IN2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 3-tert-butyl-5-iodo-1,4-dimethylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-iodo-1,4-dimethylpyrazole
PubChem CID146379445
Molecular FormulaC9H15IN2
Molecular Weight278.14 g/mol
Exact Mass278.03
IUPAC Name3-tert-butyl-5-iodo-1,4-dimethylpyrazole
SMILESCc1c(C(C)(C)C)nn(C)c1I
InChIInChI=1S/C9H15IN2/c1-6-7(9(2,3)4)11-12(5)8(6)10/h1-5H3
InChIKeyIURHSMWCMRSMCG-UHFFFAOYSA-N
XLogP2.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1,4-dimethylpyrazol-3-amine
CID 135342785
3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
CID 147875987
5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole
CID 146943793
3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole
CID 162609702
3,4-ditert-butyl-5-isocyano-1-methylpyrazole
CID 164761899
3-tert-butyl-4-fluoro-1,5-dimethylindazole
CID 126608557
3-tert-butyl-4-fluoro-1,6-dimethylindazole
CID 167564544
5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde
CID 83908379
5-tert-butyl-1,3-dimethyl-1,2,4-triazole
CID 59464025
3-(2-cyclopropylpropan-2-yl)-1,4-dimethylpyrazol-5-amine
CID 165499274
3-tert-butyl-1-methylindazol-7-ol
CID 105456470
5-chloro-1,4-dimethyl-3-(trifluoromethyl)pyrazole;ethane
CID 143994582

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-iodo-1,4-dimethylpyrazole?
The IUPAC name of 3-tert-butyl-5-iodo-1,4-dimethylpyrazole (CID 146379445) is 3-tert-butyl-5-iodo-1,4-dimethylpyrazole.
What is the SMILES notation for 3-tert-butyl-5-iodo-1,4-dimethylpyrazole?
The canonical SMILES for 3-tert-butyl-5-iodo-1,4-dimethylpyrazole is Cc1c(C(C)(C)C)nn(C)c1I.
What is the InChIKey of 3-tert-butyl-5-iodo-1,4-dimethylpyrazole?
The InChIKey is IURHSMWCMRSMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2/c1-6-7(9(2,3)4)11-12(5)8(6)10/h1-5H3.
What are the key properties of 3-tert-butyl-5-iodo-1,4-dimethylpyrazole?
3-tert-butyl-5-iodo-1,4-dimethylpyrazole has a molecular weight of 278.14 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-iodo-1,4-dimethylpyrazole is sourced from PubChem (CID 146379445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).