2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid

C24H24N4O5S — CID 119055415

IUPAC2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(C2=NN(C3=NC(=O)C(CC(=O)NC(C)C(=O)O)S3)C(c3ccc(O)cc3)C2)cc1
InChIInChI=1S/C24H24N4O5S/c1-13-3-5-15(6-4-13)18-11-19(16-7-9-17(29)10-8-16)28(27-18)24-26-22(31)20(34-24)12-21(30)25-14(2)23(32)33/h3-10,14,19-20,29H,11-12H2,1-2H3,(H,25,30)(H,32,33)
InChIKeyODNWPTRWKQYMAO-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.83
Rot. Bonds6

About 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid

2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 119055415) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
PubChem CID119055415
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(C2=NN(C3=NC(=O)C(CC(=O)NC(C)C(=O)O)S3)C(c3ccc(O)cc3)C2)cc1
InChIInChI=1S/C24H24N4O5S/c1-13-3-5-15(6-4-13)18-11-19(16-7-9-17(29)10-8-16)28(27-18)24-26-22(31)20(34-24)12-21(30)25-14(2)23(32)33/h3-10,14,19-20,29H,11-12H2,1-2H3,(H,25,30)(H,32,33)
InChIKeyODNWPTRWKQYMAO-UHFFFAOYSA-N
XLogP2.83
TPSA131.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
CID 100810784
(2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
CID 35472635
2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
CID 45152719
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 28984542
N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984740
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 92683361
2-[2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-fluorophenyl)acetamide
CID 22547918
2-[2-[3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 22547936
2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 92683357
N-(3,5-dimethylphenyl)-2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984603
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984543
2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98189652

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid (CID 119055415) is 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid is Cc1ccc(C2=NN(C3=NC(=O)C(CC(=O)NC(C)C(=O)O)S3)C(c3ccc(O)cc3)C2)cc1.
What is the InChIKey of 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is ODNWPTRWKQYMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-13-3-5-15(6-4-13)18-11-19(16-7-9-17(29)10-8-16)28(27-18)24-26-22(31)20(34-24)12-21(30)25-14(2)23(32)33/h3-10,14,19-20,29H,11-12H2,1-2H3,(H,25,30)(H,32,33).
What are the key properties of 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 480.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119055415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).