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

C15H15BrClF2N3O — CID 134600417

IUPAC1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one
SMILESC=CCC(CCl)(C(=O)N1N=CCC1c1cncc(Br)c1)C(F)F
InChIInChI=1S/C15H15BrClF2N3O/c1-2-4-15(9-17,13(18)19)14(23)22-12(3-5-21-22)10-6-11(16)8-20-7-10/h2,5-8,12-13H,1,3-4,9H2
InChIKeyPWHBBKHHXNPTOL-UHFFFAOYSA-N
MW406.66 g/mol
LogP4.17
Rot. Bonds6

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

1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one (PubChem CID 134600417) has the molecular formula C15H15BrClF2N3O and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one
PubChem CID134600417
Molecular FormulaC15H15BrClF2N3O
Molecular Weight406.66 g/mol
Exact Mass405.01
IUPAC Name1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one
SMILESC=CCC(CCl)(C(=O)N1N=CCC1c1cncc(Br)c1)C(F)F
InChIInChI=1S/C15H15BrClF2N3O/c1-2-4-15(9-17,13(18)19)14(23)22-12(3-5-21-22)10-6-11(16)8-20-7-10/h2,5-8,12-13H,1,3-4,9H2
InChIKeyPWHBBKHHXNPTOL-UHFFFAOYSA-N
XLogP4.17
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one
CID 134589520
cyclohexyl-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 122703708
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
[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone
CID 150331013
2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691
tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162524295
5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one
CID 156714827
3-bromo-5-prop-2-enylpyridine
CID 11321547
1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
CID 134497544
5-chloro-2-[4-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134521353
N-[2-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 166256385

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one?
The IUPAC name of 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one (CID 134600417) is 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one.
What is the SMILES notation for 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one?
The canonical SMILES for 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one is C=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)pent-4-en-1-one?
The InChIKey is PWHBBKHHXNPTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClF2N3O/c1-2-4-15(9-17,13(18)19)14(23)22-12(3-5-21-22)10-6-11(16)8-20-7-10/h2,5-8,12-13H,1,3-4,9H2.
What are the key properties of 1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one?
1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)pent-4-en-1-one has a molecular weight of 406.66 g/mol, XLogP of 4.17, 6 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)pent-4-en-1-one is sourced from PubChem (CID 134600417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).