1-tert-butyl-5-iodopyrazole

C7H11IN2 — CID 83382816

IUPAC1-tert-butyl-5-iodopyrazole
SMILESCC(C)(C)n1nccc1I
InChIInChI=1S/C7H11IN2/c1-7(2,3)10-6(8)4-5-9-10/h4-5H,1-3H3
InChIKeyLWKBAOSZWWVREZ-UHFFFAOYSA-N
MW250.08 g/mol
LogP2.24
Rot. Bonds

About 1-tert-butyl-5-iodopyrazole

1-tert-butyl-5-iodopyrazole (PubChem CID 83382816) has the molecular formula C7H11IN2 and a molecular weight of 250.08 g/mol. Its IUPAC name is 1-tert-butyl-5-iodopyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-iodopyrazole
PubChem CID83382816
Molecular FormulaC7H11IN2
Molecular Weight250.08 g/mol
Exact Mass250.00
IUPAC Name1-tert-butyl-5-iodopyrazole
SMILESCC(C)(C)n1nccc1I
InChIInChI=1S/C7H11IN2/c1-7(2,3)10-6(8)4-5-9-10/h4-5H,1-3H3
InChIKeyLWKBAOSZWWVREZ-UHFFFAOYSA-N
XLogP2.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-5-iodopyrazole?
The IUPAC name of 1-tert-butyl-5-iodopyrazole (CID 83382816) is 1-tert-butyl-5-iodopyrazole.
What is the SMILES notation for 1-tert-butyl-5-iodopyrazole?
The canonical SMILES for 1-tert-butyl-5-iodopyrazole is CC(C)(C)n1nccc1I.
What is the InChIKey of 1-tert-butyl-5-iodopyrazole?
The InChIKey is LWKBAOSZWWVREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2/c1-7(2,3)10-6(8)4-5-9-10/h4-5H,1-3H3.
What are the key properties of 1-tert-butyl-5-iodopyrazole?
1-tert-butyl-5-iodopyrazole has a molecular weight of 250.08 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-iodopyrazole is sourced from PubChem (CID 83382816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).