1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone

C8H8BrClF2N2O — CID 114642269

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
SMILESCC(C)n1ncc(Br)c1C(=O)C(F)(F)Cl
InChIInChI=1S/C8H8BrClF2N2O/c1-4(2)14-6(5(9)3-13-14)7(15)8(10,11)12/h3-4H,1-2H3
InChIKeyUOTFBVWNZWOCSQ-UHFFFAOYSA-N
MW301.52 g/mol
LogP3.24
Rot. Bonds3

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone (PubChem CID 114642269) has the molecular formula C8H8BrClF2N2O and a molecular weight of 301.52 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
PubChem CID114642269
Molecular FormulaC8H8BrClF2N2O
Molecular Weight301.52 g/mol
Exact Mass299.95
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
SMILESCC(C)n1ncc(Br)c1C(=O)C(F)(F)Cl
InChIInChI=1S/C8H8BrClF2N2O/c1-4(2)14-6(5(9)3-13-14)7(15)8(10,11)12/h3-4H,1-2H3
InChIKeyUOTFBVWNZWOCSQ-UHFFFAOYSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385
2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 114641189
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
CID 115805489
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methanone
CID 115805221
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967808

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone (CID 114642269) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone is CC(C)n1ncc(Br)c1C(=O)C(F)(F)Cl.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone?
The InChIKey is UOTFBVWNZWOCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClF2N2O/c1-4(2)14-6(5(9)3-13-14)7(15)8(10,11)12/h3-4H,1-2H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone has a molecular weight of 301.52 g/mol, XLogP of 3.24, 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-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone is sourced from PubChem (CID 114642269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).