[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone

C21H21F2N3O2 — CID 162385885

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone
SMILESCCC1(Oc2ccccc2)CN(C(=O)N2N=CC[C@H]2c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H21F2N3O2/c1-2-21(28-18-6-4-3-5-7-18)13-25(14-21)20(27)26-19(8-9-24-26)15-10-16(22)12-17(23)11-15/h3-7,9-12,19H,2,8,13-14H2,1H3/t19-/m0/s1
InChIKeyYFFWFDVTUYYQGO-IBGZPJMESA-N
MW385.41 g/mol
LogP4.36
Rot. Bonds4

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone (PubChem CID 162385885) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone
PubChem CID162385885
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone
SMILESCCC1(Oc2ccccc2)CN(C(=O)N2N=CC[C@H]2c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H21F2N3O2/c1-2-21(28-18-6-4-3-5-7-18)13-25(14-21)20(27)26-19(8-9-24-26)15-10-16(22)12-17(23)11-15/h3-7,9-12,19H,2,8,13-14H2,1H3/t19-/m0/s1
InChIKeyYFFWFDVTUYYQGO-IBGZPJMESA-N
XLogP4.36
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 162385827
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 157178880
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methylidene]azetidin-1-yl]methanone
CID 157175016
[3-(2,5-difluorophenoxy)azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 150722383
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
CID 156785824
[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857503
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
CID 162385799

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone (CID 162385885) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone is CCC1(Oc2ccccc2)CN(C(=O)N2N=CC[C@H]2c2cc(F)cc(F)c2)C1.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone?
The InChIKey is YFFWFDVTUYYQGO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-2-21(28-18-6-4-3-5-7-18)13-25(14-21)20(27)26-19(8-9-24-26)15-10-16(22)12-17(23)11-15/h3-7,9-12,19H,2,8,13-14H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone has a molecular weight of 385.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone is sourced from PubChem (CID 162385885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).