1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone

C12H11BrN2O — CID 114638939

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
SMILESCn1ncc(Br)c1C(=O)Cc1ccccc1
InChIInChI=1S/C12H11BrN2O/c1-15-12(10(13)8-14-15)11(16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyNJMMXQLYARPEJB-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.61
Rot. Bonds3

About 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone

1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone (PubChem CID 114638939) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
PubChem CID114638939
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
SMILESCn1ncc(Br)c1C(=O)Cc1ccccc1
InChIInChI=1S/C12H11BrN2O/c1-15-12(10(13)8-14-15)11(16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyNJMMXQLYARPEJB-UHFFFAOYSA-N
XLogP2.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-methoxyphenyl)ethanone
CID 114639397
1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638769
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)ethanone
CID 58446907
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949
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
N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475154
1-(4-bromo-1-methylpyrazol-5-yl)-3-methyl-2-phenylpentan-1-one
CID 115814890

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone (CID 114638939) is 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone is Cn1ncc(Br)c1C(=O)Cc1ccccc1.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone?
The InChIKey is NJMMXQLYARPEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-15-12(10(13)8-14-15)11(16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone?
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone has a molecular weight of 279.14 g/mol, XLogP of 2.61, 3 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)-2-phenylethanone is sourced from PubChem (CID 114638939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).