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

C23H21F3N2O — CID 159459928

IUPAC[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1cccc(C(F)C23CC(C(=O)N4N=CCC4c4cc(F)cc(F)c4)(C2)C3)c1
InChIInChI=1S/C23H21F3N2O/c1-14-3-2-4-15(7-14)20(26)22-11-23(12-22,13-22)21(29)28-19(5-6-27-28)16-8-17(24)10-18(25)9-16/h2-4,6-10,19-20H,5,11-13H2,1H3
InChIKeyCGQOMMCBZJCIJQ-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.41
Rot. Bonds4

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

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 159459928) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID159459928
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1cccc(C(F)C23CC(C(=O)N4N=CCC4c4cc(F)cc(F)c4)(C2)C3)c1
InChIInChI=1S/C23H21F3N2O/c1-14-3-2-4-15(7-14)20(26)22-11-23(12-22,13-22)21(29)28-19(5-6-27-28)16-8-17(24)10-18(25)9-16/h2-4,6-10,19-20H,5,11-13H2,1H3
InChIKeyCGQOMMCBZJCIJQ-UHFFFAOYSA-N
XLogP5.41
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-pyridin-3-ylazetidin-1-yl)methanone
CID 162385827
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
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
CID 156715005
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316
(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
1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
CID 134497544
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
CID 156714730
[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone;[3-(2,3-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone;[3-(2,4-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone;[3-(2-fluoro-4-methylphenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone;[3-(3-fluoro-4-methylphenyl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methylindazol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
CID 158507309
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone (CID 159459928) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone is Cc1cccc(C(F)C23CC(C(=O)N4N=CCC4c4cc(F)cc(F)c4)(C2)C3)c1.
What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is CGQOMMCBZJCIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c1-14-3-2-4-15(7-14)20(26)22-11-23(12-22,13-22)21(29)28-19(5-6-27-28)16-8-17(24)10-18(25)9-16/h2-4,6-10,19-20H,5,11-13H2,1H3.
What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 398.43 g/mol, XLogP of 5.41, 4 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-[fluoro-(3-methylphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 159459928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).