1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one

C9H11BrF2N2O2 — CID 103147319

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESCn1ncc(Br)c1C(=O)CCOCC(F)F
InChIInChI=1S/C9H11BrF2N2O2/c1-14-9(6(10)4-13-14)7(15)2-3-16-5-8(11)12/h4,8H,2-3,5H2,1H3
InChIKeyLAFVKQYDVBHAST-UHFFFAOYSA-N
MW297.10 g/mol
LogP2.04
Rot. Bonds6

About 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one

1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103147319) has the molecular formula C9H11BrF2N2O2 and a molecular weight of 297.10 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103147319
Molecular FormulaC9H11BrF2N2O2
Molecular Weight297.10 g/mol
Exact Mass296.00
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESCn1ncc(Br)c1C(=O)CCOCC(F)F
InChIInChI=1S/C9H11BrF2N2O2/c1-14-9(6(10)4-13-14)7(15)2-3-16-5-8(11)12/h4,8H,2-3,5H2,1H3
InChIKeyLAFVKQYDVBHAST-UHFFFAOYSA-N
XLogP2.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638769
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
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
6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
CID 114669436
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one
CID 103147118
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
CID 114641403
4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propoxypropan-1-one
CID 105130446

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103147319) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one is Cn1ncc(Br)c1C(=O)CCOCC(F)F.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is LAFVKQYDVBHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O2/c1-14-9(6(10)4-13-14)7(15)2-3-16-5-8(11)12/h4,8H,2-3,5H2,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 297.10 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103147319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).