4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole

C9H12BrIN2O — CID 79784324

IUPAC4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole
SMILESBrc1cn(CC2CCOCC2)nc1I
InChIInChI=1S/C9H12BrIN2O/c10-8-6-13(12-9(8)11)5-7-1-3-14-4-2-7/h6-7H,1-5H2
InChIKeyOINCLMWDIHNCSQ-UHFFFAOYSA-N
MW371.02 g/mol
LogP2.68
Rot. Bonds2

About 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole

4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole (PubChem CID 79784324) has the molecular formula C9H12BrIN2O and a molecular weight of 371.02 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole
PubChem CID79784324
Molecular FormulaC9H12BrIN2O
Molecular Weight371.02 g/mol
Exact Mass369.92
IUPAC Name4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole
SMILESBrc1cn(CC2CCOCC2)nc1I
InChIInChI=1S/C9H12BrIN2O/c10-8-6-13(12-9(8)11)5-7-1-3-14-4-2-7/h6-7H,1-5H2
InChIKeyOINCLMWDIHNCSQ-UHFFFAOYSA-N
XLogP2.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.02
LogP ≤ 52.68
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-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole?
The IUPAC name of 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole (CID 79784324) is 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole is Brc1cn(CC2CCOCC2)nc1I.
What is the InChIKey of 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole?
The InChIKey is OINCLMWDIHNCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrIN2O/c10-8-6-13(12-9(8)11)5-7-1-3-14-4-2-7/h6-7H,1-5H2.
What are the key properties of 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole?
4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole has a molecular weight of 371.02 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 79784324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).