1-tert-butyl-5-chloro-3,4-diiodopyrazole

C7H9ClI2N2 — CID 146377289

IUPAC1-tert-butyl-5-chloro-3,4-diiodopyrazole
SMILESCC(C)(C)n1nc(I)c(I)c1Cl
InChIInChI=1S/C7H9ClI2N2/c1-7(2,3)12-5(8)4(9)6(10)11-12/h1-3H3
InChIKeyRHVOFJRSDKUGOV-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.50
Rot. Bonds

About 1-tert-butyl-5-chloro-3,4-diiodopyrazole

1-tert-butyl-5-chloro-3,4-diiodopyrazole (PubChem CID 146377289) has the molecular formula C7H9ClI2N2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3,4-diiodopyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3,4-diiodopyrazole
PubChem CID146377289
Molecular FormulaC7H9ClI2N2
Molecular Weight410.42 g/mol
Exact Mass409.85
IUPAC Name1-tert-butyl-5-chloro-3,4-diiodopyrazole
SMILESCC(C)(C)n1nc(I)c(I)c1Cl
InChIInChI=1S/C7H9ClI2N2/c1-7(2,3)12-5(8)4(9)6(10)11-12/h1-3H3
InChIKeyRHVOFJRSDKUGOV-UHFFFAOYSA-N
XLogP3.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.50
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-chloro-3,4-diiodopyrazole?
The IUPAC name of 1-tert-butyl-5-chloro-3,4-diiodopyrazole (CID 146377289) is 1-tert-butyl-5-chloro-3,4-diiodopyrazole.
What is the SMILES notation for 1-tert-butyl-5-chloro-3,4-diiodopyrazole?
The canonical SMILES for 1-tert-butyl-5-chloro-3,4-diiodopyrazole is CC(C)(C)n1nc(I)c(I)c1Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-3,4-diiodopyrazole?
The InChIKey is RHVOFJRSDKUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClI2N2/c1-7(2,3)12-5(8)4(9)6(10)11-12/h1-3H3.
What are the key properties of 1-tert-butyl-5-chloro-3,4-diiodopyrazole?
1-tert-butyl-5-chloro-3,4-diiodopyrazole has a molecular weight of 410.42 g/mol, XLogP of 3.50, 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-chloro-3,4-diiodopyrazole is sourced from PubChem (CID 146377289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).