4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole

C9H14BrIN2O — CID 112592605

IUPAC4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
SMILESCC(C)(C)OCCn1cc(Br)c(I)n1
InChIInChI=1S/C9H14BrIN2O/c1-9(2,3)14-5-4-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3
InChIKeyIFXFMRBIRCNLEI-UHFFFAOYSA-N
MW373.03 g/mol
LogP3.07
Rot. Bonds3

About 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole

4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole (PubChem CID 112592605) has the molecular formula C9H14BrIN2O and a molecular weight of 373.03 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
PubChem CID112592605
Molecular FormulaC9H14BrIN2O
Molecular Weight373.03 g/mol
Exact Mass371.93
IUPAC Name4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
SMILESCC(C)(C)OCCn1cc(Br)c(I)n1
InChIInChI=1S/C9H14BrIN2O/c1-9(2,3)14-5-4-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3
InChIKeyIFXFMRBIRCNLEI-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.03
LogP ≤ 53.07
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-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole?
The IUPAC name of 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole (CID 112592605) is 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole is CC(C)(C)OCCn1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole?
The InChIKey is IFXFMRBIRCNLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrIN2O/c1-9(2,3)14-5-4-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3.
What are the key properties of 4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole?
4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole has a molecular weight of 373.03 g/mol, XLogP of 3.07, 3 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-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole is sourced from PubChem (CID 112592605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).