1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one

C10H15BrN2O — CID 114640173

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
SMILESCn1ncc(Br)c1C(=O)CC(C)(C)C
InChIInChI=1S/C10H15BrN2O/c1-10(2,3)5-8(14)9-7(11)6-12-13(9)4/h6H,5H2,1-4H3
InChIKeyPWGFPZFFCNLMRB-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.80
Rot. Bonds2

About 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one

1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one (PubChem CID 114640173) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
PubChem CID114640173
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
SMILESCn1ncc(Br)c1C(=O)CC(C)(C)C
InChIInChI=1S/C10H15BrN2O/c1-10(2,3)5-8(14)9-7(11)6-12-13(9)4/h6H,5H2,1-4H3
InChIKeyPWGFPZFFCNLMRB-UHFFFAOYSA-N
XLogP2.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
CID 114669436
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
1-(4-bromo-1-methylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642637
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
1-(4-bromo-1-methylpyrazol-5-yl)-2-piperidin-4-ylethanone
CID 114668710
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114668356

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one (CID 114640173) is 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one is Cn1ncc(Br)c1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one?
The InChIKey is PWGFPZFFCNLMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-10(2,3)5-8(14)9-7(11)6-12-13(9)4/h6H,5H2,1-4H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one?
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one has a molecular weight of 259.15 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 114640173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).