2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid

C23H23N3O4S — CID 119055410

IUPAC2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
SMILESCCc1ccc(C2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C23H23N3O4S/c1-3-14-4-6-16(7-5-14)19-12-18(15-8-10-17(30-2)11-9-15)25-26(19)23-24-22(29)20(31-23)13-21(27)28/h4-11,19-20H,3,12-13H2,1-2H3,(H,27,28)
InChIKeyMJQAFDCFWMUFLY-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid

2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (PubChem CID 119055410) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
PubChem CID119055410
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
SMILESCCc1ccc(C2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C23H23N3O4S/c1-3-14-4-6-16(7-5-14)19-12-18(15-8-10-17(30-2)11-9-15)25-26(19)23-24-22(29)20(31-23)13-21(27)28/h4-11,19-20H,3,12-13H2,1-2H3,(H,27,28)
InChIKeyMJQAFDCFWMUFLY-UHFFFAOYSA-N
XLogP3.88
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 124848692
(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-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488227
2-[2-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488158
2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488832
2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid
CID 35414658
(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
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
2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 28984624
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-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270007

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (CID 119055410) is 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is CCc1ccc(C2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MJQAFDCFWMUFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-3-14-4-6-16(7-5-14)19-12-18(15-8-10-17(30-2)11-9-15)25-26(19)23-24-22(29)20(31-23)13-21(27)28/h4-11,19-20H,3,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid has a molecular weight of 437.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 119055410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).