4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole

C10H14BrIN2O — CID 116525409

IUPAC4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole
SMILESCC1(C)CCC(Cn2cc(Br)c(I)n2)O1
InChIInChI=1S/C10H14BrIN2O/c1-10(2)4-3-7(15-10)5-14-6-8(11)9(12)13-14/h6-7H,3-5H2,1-2H3
InChIKeyVIKJTIOFAQAZJP-UHFFFAOYSA-N
MW385.04 g/mol
LogP3.21
Rot. Bonds2

About 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole

4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole (PubChem CID 116525409) has the molecular formula C10H14BrIN2O and a molecular weight of 385.04 g/mol. Its IUPAC name is 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole.

Molecular Properties

Compound Name4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole
PubChem CID116525409
Molecular FormulaC10H14BrIN2O
Molecular Weight385.04 g/mol
Exact Mass383.93
IUPAC Name4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole
SMILESCC1(C)CCC(Cn2cc(Br)c(I)n2)O1
InChIInChI=1S/C10H14BrIN2O/c1-10(2)4-3-7(15-10)5-14-6-8(11)9(12)13-14/h6-7H,3-5H2,1-2H3
InChIKeyVIKJTIOFAQAZJP-UHFFFAOYSA-N
XLogP3.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.04
LogP ≤ 53.21
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

1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
CID 116525428
4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-nitropyrazole
CID 116523200
4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole
CID 79784324
1-[1-[(5,5-dimethyloxolan-2-yl)methyl]triazol-4-yl]-N-methylmethanamine
CID 116523471
3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 116523189
1-[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-4-yl]propan-2-amine
CID 116523916
2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid
CID 116522339
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 116524241
3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
CID 116622773
4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 116525405
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719072

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole?
The IUPAC name of 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole (CID 116525409) is 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole.
What is the SMILES notation for 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole?
The canonical SMILES for 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole is CC1(C)CCC(Cn2cc(Br)c(I)n2)O1.
What is the InChIKey of 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole?
The InChIKey is VIKJTIOFAQAZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrIN2O/c1-10(2)4-3-7(15-10)5-14-6-8(11)9(12)13-14/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole?
4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole has a molecular weight of 385.04 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole is sourced from PubChem (CID 116525409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).