[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C20H22FN3O3S — CID 8735914

IUPAC[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1
InChIInChI=1S/C20H22FN3O3S/c1-4-9-22-18(25)13(3)27-20(26)17-10-16-12(2)23-24(19(16)28-17)11-14-5-7-15(21)8-6-14/h5-8,10,13H,4,9,11H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyLPJSHVUSEPQXKF-CYBMUJFWSA-N
MW403.48 g/mol
LogP3.67
Rot. Bonds7

About [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8735914) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8735914
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1
InChIInChI=1S/C20H22FN3O3S/c1-4-9-22-18(25)13(3)27-20(26)17-10-16-12(2)23-24(19(16)28-17)11-14-5-7-15(21)8-6-14/h5-8,10,13H,4,9,11H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyLPJSHVUSEPQXKF-CYBMUJFWSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735911
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 51968158
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 40765052
[(2S)-1-amino-1-oxopropan-2-yl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484195
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 43038762
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18291572
(4-acetamidophenyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 26187981
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120830677
1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 46580894
(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622
1-[(4-fluorophenyl)methyl]-N-(4-methoxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55724715

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 8735914) is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCCNC(=O)[C@@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1.
What is the InChIKey of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LPJSHVUSEPQXKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-4-9-22-18(25)13(3)27-20(26)17-10-16-12(2)23-24(19(16)28-17)11-14-5-7-15(21)8-6-14/h5-8,10,13H,4,9,11H2,1-3H3,(H,22,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8735914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).