2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one

C16H15ClF3N3O — CID 153437092

IUPAC2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one
SMILES[C-]#[N+]c1cc(F)cc(C2CC=NN2C(=O)C(C)(CCl)C(C)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O/c1-15(9-17,16(2,19)20)14(24)23-13(4-5-22-23)10-6-11(18)8-12(7-10)21-3/h5-8,13H,4,9H2,1-2H3
InChIKeyPBLUYSJTVHVAQJ-UHFFFAOYSA-N
MW357.76 g/mol
LogP4.54
Rot. Bonds4

About 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one

2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one (PubChem CID 153437092) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one
PubChem CID153437092
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC Name2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one
SMILES[C-]#[N+]c1cc(F)cc(C2CC=NN2C(=O)C(C)(CCl)C(C)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O/c1-15(9-17,16(2,19)20)14(24)23-13(4-5-22-23)10-6-11(18)8-12(7-10)21-3/h5-8,13H,4,9H2,1-2H3
InChIKeyPBLUYSJTVHVAQJ-UHFFFAOYSA-N
XLogP4.54
TPSA37.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
CID 153437089
3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134600415
3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134589812
1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
CID 134497544
2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide
CID 168824042
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 157178880
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
CID 156714612
1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one
CID 134589520
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone
CID 164829648
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one?
The IUPAC name of 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one (CID 153437092) is 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one.
What is the SMILES notation for 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one?
The canonical SMILES for 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one is [C-]#[N+]c1cc(F)cc(C2CC=NN2C(=O)C(C)(CCl)C(C)(F)F)c1.
What is the InChIKey of 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one?
The InChIKey is PBLUYSJTVHVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O/c1-15(9-17,16(2,19)20)14(24)23-13(4-5-22-23)10-6-11(18)8-12(7-10)21-3/h5-8,13H,4,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one?
2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one has a molecular weight of 357.76 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one is sourced from PubChem (CID 153437092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).