4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine

C21H19F4N3S — CID 155557112

IUPAC4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
SMILESFc1ccc(-n2nc(CN3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F4N3S/c22-17-5-7-19(8-6-17)28-20(15-1-3-16(4-2-15)21(23,24)25)13-18(26-28)14-27-9-11-29-12-10-27/h1-8,13H,9-12,14H2
InChIKeyXSNCMGIVZCAUTP-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.25
Rot. Bonds4

About 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine

4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine (PubChem CID 155557112) has the molecular formula C21H19F4N3S and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
PubChem CID155557112
Molecular FormulaC21H19F4N3S
Molecular Weight421.46 g/mol
Exact Mass421.12
IUPAC Name4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
SMILESFc1ccc(-n2nc(CN3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F4N3S/c22-17-5-7-19(8-6-17)28-20(15-1-3-16(4-2-15)21(23,24)25)13-18(26-28)14-27-9-11-29-12-10-27/h1-8,13H,9-12,14H2
InChIKeyXSNCMGIVZCAUTP-UHFFFAOYSA-N
XLogP5.25
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(4-Fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]methyl]thiomorpholine
CID 11843834
1h-Pyrazolo[4,3-c]pyridine,1,3-bis(4-fluorophenyl)-4,5,6,7-tetrahydro-5-methyl-,monomethanesulfonate
CID 44384110
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546287
1-[[1-(4-Fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-4-methoxypiperidine
CID 155536978
1-[[1-(4-Fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]-4-methoxypiperidine
CID 155542932
1-[[1-(4-Fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
CID 155552587
1-[[1-(4-Fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
CID 155557396
N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72545083
4-[[1-Cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine
CID 155534655
4-[[1-Cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
CID 155536977
1-[[1-Cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperidine
CID 155564360
1-[[1-(4-Fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperidine
CID 155567745

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine (CID 155557112) is 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine is Fc1ccc(-n2nc(CN3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
The InChIKey is XSNCMGIVZCAUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3S/c22-17-5-7-19(8-6-17)28-20(15-1-3-16(4-2-15)21(23,24)25)13-18(26-28)14-27-9-11-29-12-10-27/h1-8,13H,9-12,14H2.
What are the key properties of 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine has a molecular weight of 421.46 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 155557112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).