2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione

C13H15BrN2O3 — CID 165123288

IUPAC2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione
SMILESCn1ncc(Br)c1C(=O)CC1(C)C(=O)CCCC1=O
InChIInChI=1S/C13H15BrN2O3/c1-13(10(18)4-3-5-11(13)19)6-9(17)12-8(14)7-15-16(12)2/h7H,3-6H2,1-2H3
InChIKeyXTIDBLCCJMJIRD-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.08
Rot. Bonds3

About 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione

2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione (PubChem CID 165123288) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione
PubChem CID165123288
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione
SMILESCn1ncc(Br)c1C(=O)CC1(C)C(=O)CCCC1=O
InChIInChI=1S/C13H15BrN2O3/c1-13(10(18)4-3-5-11(13)19)6-9(17)12-8(14)7-15-16(12)2/h7H,3-6H2,1-2H3
InChIKeyXTIDBLCCJMJIRD-UHFFFAOYSA-N
XLogP2.08
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
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
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
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-aminocyclopentyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114668649
1-(4-bromo-1-methylpyrazol-5-yl)-2-piperidin-4-ylethanone
CID 114668710
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638769
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-methoxyphenyl)ethanone
CID 114639397
4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione (CID 165123288) is 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione is Cn1ncc(Br)c1C(=O)CC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione?
The InChIKey is XTIDBLCCJMJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-13(10(18)4-3-5-11(13)19)6-9(17)12-8(14)7-15-16(12)2/h7H,3-6H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione?
2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione has a molecular weight of 327.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-1-methylpyrazol-5-yl)-2-oxoethyl]-2-methylcyclohexane-1,3-dione is sourced from PubChem (CID 165123288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).