4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole

C12H16BrIN2O — CID 79907677

IUPAC4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
SMILESBrc1cn(C2CCOC3(CCCC3)C2)nc1I
InChIInChI=1S/C12H16BrIN2O/c13-10-8-16(15-11(10)14)9-3-6-17-12(7-9)4-1-2-5-12/h8-9H,1-7H2
InChIKeyRIUHMZZCBFIBIJ-UHFFFAOYSA-N
MW411.08 g/mol
LogP3.91
Rot. Bonds1

About 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole

4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole (PubChem CID 79907677) has the molecular formula C12H16BrIN2O and a molecular weight of 411.08 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
PubChem CID79907677
Molecular FormulaC12H16BrIN2O
Molecular Weight411.08 g/mol
Exact Mass409.95
IUPAC Name4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
SMILESBrc1cn(C2CCOC3(CCCC3)C2)nc1I
InChIInChI=1S/C12H16BrIN2O/c13-10-8-16(15-11(10)14)9-3-6-17-12(7-9)4-1-2-5-12/h8-9H,1-7H2
InChIKeyRIUHMZZCBFIBIJ-UHFFFAOYSA-N
XLogP3.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.08
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903564
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
4-chloro-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903866
4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79908715
1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile
CID 79920603
4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
CID 79909044
1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
CID 79893998
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153
2-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]propan-2-amine
CID 79919786
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
CID 79919425
1-(5-oxaspiro[3.5]nonan-8-yl)imidazol-4-amine
CID 165465012
4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919826

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
The IUPAC name of 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole (CID 79907677) is 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole is Brc1cn(C2CCOC3(CCCC3)C2)nc1I.
What is the InChIKey of 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
The InChIKey is RIUHMZZCBFIBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIN2O/c13-10-8-16(15-11(10)14)9-3-6-17-12(7-9)4-1-2-5-12/h8-9H,1-7H2.
What are the key properties of 4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole?
4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole has a molecular weight of 411.08 g/mol, XLogP of 3.91, 1 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-(6-oxaspiro[4.5]decan-9-yl)pyrazole is sourced from PubChem (CID 79907677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).