1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole

C8H12I2N2 — CID 67491776

IUPAC1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole
SMILESCC(C)(C)n1cc(CI)c(I)n1
InChIInChI=1S/C8H12I2N2/c1-8(2,3)12-5-6(4-9)7(10)11-12/h5H,4H2,1-3H3
InChIKeyWVVBBPZSQOJXJR-UHFFFAOYSA-N
MW390.01 g/mol
LogP3.18
Rot. Bonds1

About 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole

1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole (PubChem CID 67491776) has the molecular formula C8H12I2N2 and a molecular weight of 390.01 g/mol. Its IUPAC name is 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole
PubChem CID67491776
Molecular FormulaC8H12I2N2
Molecular Weight390.01 g/mol
Exact Mass389.91
IUPAC Name1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole
SMILESCC(C)(C)n1cc(CI)c(I)n1
InChIInChI=1S/C8H12I2N2/c1-8(2,3)12-5-6(4-9)7(10)11-12/h5H,4H2,1-3H3
InChIKeyWVVBBPZSQOJXJR-UHFFFAOYSA-N
XLogP3.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.01
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole?
The IUPAC name of 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole (CID 67491776) is 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole is CC(C)(C)n1cc(CI)c(I)n1.
What is the InChIKey of 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole?
The InChIKey is WVVBBPZSQOJXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12I2N2/c1-8(2,3)12-5-6(4-9)7(10)11-12/h5H,4H2,1-3H3.
What are the key properties of 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole?
1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole has a molecular weight of 390.01 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole is sourced from PubChem (CID 67491776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).