4-bromo-1-(2-butoxyethyl)-3-iodopyrazole

C9H14BrIN2O — CID 79785457

IUPAC4-bromo-1-(2-butoxyethyl)-3-iodopyrazole
SMILESCCCCOCCn1cc(Br)c(I)n1
InChIInChI=1S/C9H14BrIN2O/c1-2-3-5-14-6-4-13-7-8(10)9(11)12-13/h7H,2-6H2,1H3
InChIKeyDSWJJZRSPMJHFM-UHFFFAOYSA-N
MW373.03 g/mol
LogP3.07
Rot. Bonds6

About 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole

4-bromo-1-(2-butoxyethyl)-3-iodopyrazole (PubChem CID 79785457) has the molecular formula C9H14BrIN2O and a molecular weight of 373.03 g/mol. Its IUPAC name is 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-butoxyethyl)-3-iodopyrazole
PubChem CID79785457
Molecular FormulaC9H14BrIN2O
Molecular Weight373.03 g/mol
Exact Mass371.93
IUPAC Name4-bromo-1-(2-butoxyethyl)-3-iodopyrazole
SMILESCCCCOCCn1cc(Br)c(I)n1
InChIInChI=1S/C9H14BrIN2O/c1-2-3-5-14-6-4-13-7-8(10)9(11)12-13/h7H,2-6H2,1H3
InChIKeyDSWJJZRSPMJHFM-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole?
The IUPAC name of 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole (CID 79785457) is 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole.
What is the SMILES notation for 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole?
The canonical SMILES for 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole is CCCCOCCn1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole?
The InChIKey is DSWJJZRSPMJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrIN2O/c1-2-3-5-14-6-4-13-7-8(10)9(11)12-13/h7H,2-6H2,1H3.
What are the key properties of 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole?
4-bromo-1-(2-butoxyethyl)-3-iodopyrazole has a molecular weight of 373.03 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-butoxyethyl)-3-iodopyrazole is sourced from PubChem (CID 79785457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).