3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one

C24H26FN3O2S — CID 46042848

IUPAC3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCc1ccccc1Oc1c(CCC(=O)N2CCSCC2)c(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2S/c1-17-5-3-4-6-22(17)30-24-21(11-12-23(29)27-13-15-31-16-14-27)18(2)26-28(24)20-9-7-19(25)8-10-20/h3-10H,11-16H2,1-2H3
InChIKeyZARKLCQUAUVSRZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.93
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one

3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 46042848) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
PubChem CID46042848
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCc1ccccc1Oc1c(CCC(=O)N2CCSCC2)c(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2S/c1-17-5-3-4-6-22(17)30-24-21(11-12-23(29)27-13-15-31-16-14-27)18(2)26-28(24)20-9-7-19(25)8-10-20/h3-10H,11-16H2,1-2H3
InChIKeyZARKLCQUAUVSRZ-UHFFFAOYSA-N
XLogP4.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42850672
3-[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46043113
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
N,N-diethyl-3-[1-(4-fluorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]propanamide
CID 46042678
N-benzyl-3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propanamide
CID 46042766
3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-fluorophenyl)propanamide
CID 46042772
N-ethyl-3-[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-N-methylpropanamide
CID 46043116
3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-fluorophenyl)propanamide
CID 46042648
3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-methyl-N-propan-2-ylpropanamide
CID 46042659
N,N-diethyl-3-[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propanamide
CID 46042825
N-cyclopropyl-3-[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propanamide
CID 42850586
3-[5-(2-fluorophenoxy)-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-N-methyl-N-propan-2-ylpropanamide
CID 46042576

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one (CID 46042848) is 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one is Cc1ccccc1Oc1c(CCC(=O)N2CCSCC2)c(C)nn1-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is ZARKLCQUAUVSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-17-5-3-4-6-22(17)30-24-21(11-12-23(29)27-13-15-31-16-14-27)18(2)26-28(24)20-9-7-19(25)8-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 439.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 46042848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).