1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone

C10H15BrN2O3 — CID 114641403

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1c(Br)cnn1C
InChIInChI=1S/C10H15BrN2O3/c1-4-15-10(16-5-2)9(14)8-7(11)6-12-13(8)3/h6,10H,4-5H2,1-3H3
InChIKeySGJJQFNUUWUVCR-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.76
Rot. Bonds6

About 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone

1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone (PubChem CID 114641403) has the molecular formula C10H15BrN2O3 and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
PubChem CID114641403
Molecular FormulaC10H15BrN2O3
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1c(Br)cnn1C
InChIInChI=1S/C10H15BrN2O3/c1-4-15-10(16-5-2)9(14)8-7(11)6-12-13(8)3/h6,10H,4-5H2,1-3H3
InChIKeySGJJQFNUUWUVCR-UHFFFAOYSA-N
XLogP1.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-bromo-1-methylpyrazol-5-yl)hexan-1-one
CID 114668548
1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one
CID 114668964
1-(4-bromo-1-methylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642637
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114668356
1-(4-bromo-1-methylpyrazol-5-yl)-3-methyl-2-phenylpentan-1-one
CID 115814890
1-(4-bromo-1-ethylpyrazol-5-yl)-2-ethoxypropan-1-one
CID 114640288
4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
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-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxy-3-methylbutan-1-one
CID 114642571
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one
CID 114642528

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone (CID 114641403) is 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone is CCOC(OCC)C(=O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone?
The InChIKey is SGJJQFNUUWUVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3/c1-4-15-10(16-5-2)9(14)8-7(11)6-12-13(8)3/h6,10H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone?
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone has a molecular weight of 291.14 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone is sourced from PubChem (CID 114641403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).