3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole

C9H15BrN2O — CID 157129255

IUPAC3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole
SMILESCCOC(C)(C)c1c(Br)n[nH]c1C
InChIInChI=1S/C9H15BrN2O/c1-5-13-9(3,4)7-6(2)11-12-8(7)10/h5H2,1-4H3,(H,11,12)
InChIKeyAIWDCITVEVIUOG-UHFFFAOYSA-N
MW247.14 g/mol
LogP2.75
Rot. Bonds3

About 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole

3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole (PubChem CID 157129255) has the molecular formula C9H15BrN2O and a molecular weight of 247.14 g/mol. Its IUPAC name is 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole
PubChem CID157129255
Molecular FormulaC9H15BrN2O
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole
SMILESCCOC(C)(C)c1c(Br)n[nH]c1C
InChIInChI=1S/C9H15BrN2O/c1-5-13-9(3,4)7-6(2)11-12-8(7)10/h5H2,1-4H3,(H,11,12)
InChIKeyAIWDCITVEVIUOG-UHFFFAOYSA-N
XLogP2.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole (CID 157129255) is 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole is CCOC(C)(C)c1c(Br)n[nH]c1C.
What is the InChIKey of 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole?
The InChIKey is AIWDCITVEVIUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O/c1-5-13-9(3,4)7-6(2)11-12-8(7)10/h5H2,1-4H3,(H,11,12).
What are the key properties of 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole?
3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole has a molecular weight of 247.14 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-ethoxypropan-2-yl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 157129255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).