3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C23H24N4O4S — CID 66488295

IUPAC3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C2=NN(C(=O)CN3C(=O)CSC3=O)C(c3ccc(N(C)C)cc3)C2)cc1
InChIInChI=1S/C23H24N4O4S/c1-25(2)17-8-4-16(5-9-17)20-12-19(15-6-10-18(31-3)11-7-15)24-27(20)21(28)13-26-22(29)14-32-23(26)30/h4-11,20H,12-14H2,1-3H3
InChIKeyFGSUTMVQBCIGRF-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.13
Rot. Bonds6

About 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 66488295) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID66488295
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C2=NN(C(=O)CN3C(=O)CSC3=O)C(c3ccc(N(C)C)cc3)C2)cc1
InChIInChI=1S/C23H24N4O4S/c1-25(2)17-8-4-16(5-9-17)20-12-19(15-6-10-18(31-3)11-7-15)24-27(20)21(28)13-26-22(29)14-32-23(26)30/h4-11,20H,12-14H2,1-3H3
InChIKeyFGSUTMVQBCIGRF-UHFFFAOYSA-N
XLogP3.13
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488162
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 41144473
(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 1291178
1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 42844639
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93132305
1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione
CID 41139986
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
CID 93132491
1-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-methylpyridin-2-one
CID 56509235

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 66488295) is 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C2=NN(C(=O)CN3C(=O)CSC3=O)C(c3ccc(N(C)C)cc3)C2)cc1.
What is the InChIKey of 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FGSUTMVQBCIGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-25(2)17-8-4-16(5-9-17)20-12-19(15-6-10-18(31-3)11-7-15)24-27(20)21(28)13-26-22(29)14-32-23(26)30/h4-11,20H,12-14H2,1-3H3.
What are the key properties of 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66488295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).