[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone

C17H18F2N2O — CID 157178880

IUPAC[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
SMILESCCC12CC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)(C1)C2
InChIInChI=1S/C17H18F2N2O/c1-2-16-8-17(9-16,10-16)15(22)21-14(3-4-20-21)11-5-12(18)7-13(19)6-11/h4-7,14H,2-3,8-10H2,1H3
InChIKeyCNXGVCXJDWENAM-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.80
Rot. Bonds3

About [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone (PubChem CID 157178880) has the molecular formula C17H18F2N2O and a molecular weight of 304.34 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
PubChem CID157178880
Molecular FormulaC17H18F2N2O
Molecular Weight304.34 g/mol
Exact Mass304.14
IUPAC Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
SMILESCCC12CC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)(C1)C2
InChIInChI=1S/C17H18F2N2O/c1-2-16-8-17(9-16,10-16)15(22)21-14(3-4-20-21)11-5-12(18)7-13(19)6-11/h4-7,14H,2-3,8-10H2,1H3
InChIKeyCNXGVCXJDWENAM-UHFFFAOYSA-N
XLogP3.80
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
CID 159459928
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone
CID 162385885
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
CID 156714612
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
5-[[3-[(3S)-3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile;4-[[3-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methoxy]-3-methylbenzonitrile;5-[[3-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile;5-[[3-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile;5-[[3-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile;5-[[3-[3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile
CID 160638632
(3-ethoxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 158401658
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methylidene]azetidin-1-yl]methanone
CID 157175016
2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
CID 156714730
[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
CID 156785824

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone?
The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone (CID 157178880) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone.
What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone?
The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone is CCC12CC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)(C1)C2.
What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone?
The InChIKey is CNXGVCXJDWENAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O/c1-2-16-8-17(9-16,10-16)15(22)21-14(3-4-20-21)11-5-12(18)7-13(19)6-11/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone?
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone has a molecular weight of 304.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone is sourced from PubChem (CID 157178880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).