4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole

C8H13BrN2O — CID 122170616

IUPAC4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole
SMILESCOCc1nn(C(C)C)cc1Br
InChIInChI=1S/C8H13BrN2O/c1-6(2)11-4-7(9)8(10-11)5-12-3/h4,6H,5H2,1-3H3
InChIKeyWMUAITHAVJBWQH-UHFFFAOYSA-N
MW233.11 g/mol
LogP2.37
Rot. Bonds3

About 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole

4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole (PubChem CID 122170616) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole
PubChem CID122170616
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole
SMILESCOCc1nn(C(C)C)cc1Br
InChIInChI=1S/C8H13BrN2O/c1-6(2)11-4-7(9)8(10-11)5-12-3/h4,6H,5H2,1-3H3
InChIKeyWMUAITHAVJBWQH-UHFFFAOYSA-N
XLogP2.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole?
The IUPAC name of 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole (CID 122170616) is 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole is COCc1nn(C(C)C)cc1Br.
What is the InChIKey of 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole?
The InChIKey is WMUAITHAVJBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-6(2)11-4-7(9)8(10-11)5-12-3/h4,6H,5H2,1-3H3.
What are the key properties of 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole?
4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole has a molecular weight of 233.11 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(methoxymethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 122170616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).