1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one

C13H21BrN2O — CID 114978046

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(C)CC)c1Br
InChIInChI=1S/C13H21BrN2O/c1-6-9-12(14)10(16(5)15-9)8-11(17)13(3,4)7-2/h6-8H2,1-5H3
InChIKeyPIGKKFSNEMDRIM-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.29
Rot. Bonds5

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one (PubChem CID 114978046) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
PubChem CID114978046
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(C)CC)c1Br
InChIInChI=1S/C13H21BrN2O/c1-6-9-12(14)10(16(5)15-9)8-11(17)13(3,4)7-2/h6-8H2,1-5H3
InChIKeyPIGKKFSNEMDRIM-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one (CID 114978046) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one is CCc1nn(C)c(CC(=O)C(C)(C)CC)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
The InChIKey is PIGKKFSNEMDRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-6-9-12(14)10(16(5)15-9)8-11(17)13(3,4)7-2/h6-8H2,1-5H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one has a molecular weight of 301.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 114978046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).