1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one

C14H15BrClF2N3O — CID 134589520

IUPAC1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one
SMILESCCC(CCl)(C(=O)N1N=CCC1c1cncc(Br)c1)C(F)F
InChIInChI=1S/C14H15BrClF2N3O/c1-2-14(8-16,12(17)18)13(22)21-11(3-4-20-21)9-5-10(15)7-19-6-9/h4-7,11-12H,2-3,8H2,1H3
InChIKeyHWZYIZUPVYCQBF-UHFFFAOYSA-N
MW394.65 g/mol
LogP4.00
Rot. Bonds5

About 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one

1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one (PubChem CID 134589520) has the molecular formula C14H15BrClF2N3O and a molecular weight of 394.65 g/mol. Its IUPAC name is 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one.

Molecular Properties

Compound Name1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one
PubChem CID134589520
Molecular FormulaC14H15BrClF2N3O
Molecular Weight394.65 g/mol
Exact Mass393.01
IUPAC Name1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one
SMILESCCC(CCl)(C(=O)N1N=CCC1c1cncc(Br)c1)C(F)F
InChIInChI=1S/C14H15BrClF2N3O/c1-2-14(8-16,12(17)18)13(22)21-11(3-4-20-21)9-5-10(15)7-19-6-9/h4-7,11-12H,2-3,8H2,1H3
InChIKeyHWZYIZUPVYCQBF-UHFFFAOYSA-N
XLogP4.00
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.00
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-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one
CID 134600417
2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one
CID 153437092
3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134589812
cyclohexyl-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 122703708
tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162524295
5-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 175196380
1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 122703555
1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
CID 134497544
ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 3079077
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
CID 106355742
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
1-[3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 175842138

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one?
The IUPAC name of 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one (CID 134589520) is 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one.
What is the SMILES notation for 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one?
The canonical SMILES for 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one is CCC(CCl)(C(=O)N1N=CCC1c1cncc(Br)c1)C(F)F.
What is the InChIKey of 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one?
The InChIKey is HWZYIZUPVYCQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClF2N3O/c1-2-14(8-16,12(17)18)13(22)21-11(3-4-20-21)9-5-10(15)7-19-6-9/h4-7,11-12H,2-3,8H2,1H3.
What are the key properties of 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one?
1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one has a molecular weight of 394.65 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one is sourced from PubChem (CID 134589520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).