methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate

C17H16FN3O3S — CID 46269430

IUPACmethyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c1=O
InChIInChI=1S/C17H16FN3O3S/c1-10-13(7-8-15(22)24-2)16(23)21(20-10)17-19-14(9-25-17)11-3-5-12(18)6-4-11/h3-6,9,20H,7-8H2,1-2H3
InChIKeyMGHOYEDSEJUPMW-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.84
Rot. Bonds5

About methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate

methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate (PubChem CID 46269430) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate
PubChem CID46269430
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Namemethyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c1=O
InChIInChI=1S/C17H16FN3O3S/c1-10-13(7-8-15(22)24-2)16(23)21(20-10)17-19-14(9-25-17)11-3-5-12(18)6-4-11/h3-6,9,20H,7-8H2,1-2H3
InChIKeyMGHOYEDSEJUPMW-UHFFFAOYSA-N
XLogP2.84
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide
CID 20898801
3-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]-N-propan-2-ylpropanamide
CID 46269406
N-(3-methoxyphenyl)-3-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]propanamide
CID 50750988
methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate
CID 94276835
3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide
CID 46269439
N-(4-methoxyphenyl)-2-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]acetamide
CID 50750622
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 46269245
2-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)acetamide
CID 50750668
N-(2-ethoxyphenyl)-2-[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]acetamide
CID 46269228
N-(3-acetylphenyl)-2-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]acetamide
CID 20898666
N-(3,4-dimethylphenyl)-2-[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]acetamide
CID 46269222
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 3988169

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate (CID 46269430) is methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c1=O.
What is the InChIKey of methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate?
The InChIKey is MGHOYEDSEJUPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-10-13(7-8-15(22)24-2)16(23)21(20-10)17-19-14(9-25-17)11-3-5-12(18)6-4-11/h3-6,9,20H,7-8H2,1-2H3.
What are the key properties of methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate?
methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate has a molecular weight of 361.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 46269430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).