4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole

C8H12ClIN2O — CID 131042895

IUPAC4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole
SMILESCOC(C)(C)Cn1cc(Cl)c(I)n1
InChIInChI=1S/C8H12ClIN2O/c1-8(2,13-3)5-12-4-6(9)7(10)11-12/h4H,5H2,1-3H3
InChIKeyMIAUEGXNQVNTCK-UHFFFAOYSA-N
MW314.55 g/mol
LogP2.57
Rot. Bonds3

About 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole

4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole (PubChem CID 131042895) has the molecular formula C8H12ClIN2O and a molecular weight of 314.55 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole
PubChem CID131042895
Molecular FormulaC8H12ClIN2O
Molecular Weight314.55 g/mol
Exact Mass313.97
IUPAC Name4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole
SMILESCOC(C)(C)Cn1cc(Cl)c(I)n1
InChIInChI=1S/C8H12ClIN2O/c1-8(2,13-3)5-12-4-6(9)7(10)11-12/h4H,5H2,1-3H3
InChIKeyMIAUEGXNQVNTCK-UHFFFAOYSA-N
XLogP2.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole?
The IUPAC name of 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole (CID 131042895) is 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole.
What is the SMILES notation for 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole?
The canonical SMILES for 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole is COC(C)(C)Cn1cc(Cl)c(I)n1.
What is the InChIKey of 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole?
The InChIKey is MIAUEGXNQVNTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClIN2O/c1-8(2,13-3)5-12-4-6(9)7(10)11-12/h4H,5H2,1-3H3.
What are the key properties of 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole?
4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole has a molecular weight of 314.55 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-iodo-1-(2-methoxy-2-methylpropyl)pyrazole is sourced from PubChem (CID 131042895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).