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

C20H15ClN4O5S — CID 66488111

IUPAC2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)CC1SC(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2ccc(Cl)cc2)=NC1=O
InChIInChI=1S/C20H15ClN4O5S/c21-13-5-1-12(2-6-13)16-9-15(11-3-7-14(8-4-11)25(29)30)23-24(16)20-22-19(28)17(31-20)10-18(26)27/h1-8,16-17H,9-10H2,(H,26,27)
InChIKeyJRURIJNKKHIJBL-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.87
Rot. Bonds5

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

2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (PubChem CID 66488111) has the molecular formula C20H15ClN4O5S and a molecular weight of 458.88 g/mol. Its IUPAC name is 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
PubChem CID66488111
Molecular FormulaC20H15ClN4O5S
Molecular Weight458.88 g/mol
Exact Mass458.05
IUPAC Name2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)CC1SC(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2ccc(Cl)cc2)=NC1=O
InChIInChI=1S/C20H15ClN4O5S/c21-13-5-1-12(2-6-13)16-9-15(11-3-7-14(8-4-11)25(29)30)23-24(16)20-22-19(28)17(31-20)10-18(26)27/h1-8,16-17H,9-10H2,(H,26,27)
InChIKeyJRURIJNKKHIJBL-UHFFFAOYSA-N
XLogP3.87
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one
CID 51859436
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-(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
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
2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 119055410
2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methylphenyl)acetamide
CID 92704503
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98269964
2-[(5R)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-chlorophenyl)acetamide
CID 98270609
2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98269962
N-(3-chlorophenyl)-2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98189688
N-(4-chlorophenyl)-2-[(5R)-2-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 41068225

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (CID 66488111) is 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is O=C(O)CC1SC(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2ccc(Cl)cc2)=NC1=O.
What is the InChIKey of 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The InChIKey is JRURIJNKKHIJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O5S/c21-13-5-1-12(2-6-13)16-9-15(11-3-7-14(8-4-11)25(29)30)23-24(16)20-22-19(28)17(31-20)10-18(26)27/h1-8,16-17H,9-10H2,(H,26,27).
What are the key properties of 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid has a molecular weight of 458.88 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 66488111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).