[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

C30H29ClN4O3S — CID 98172149

IUPAC[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN4O3S/c1-3-16-38-24-14-12-23(13-15-24)34-28(36)18-27(29(34)37)39-30(32)35-26(21-8-10-22(31)11-9-21)17-25(33-35)20-6-4-19(2)5-7-20/h4-15,26-27,32H,3,16-18H2,1-2H3/b32-30+/t26-,27-/m1/s1
InChIKeyRMZIZFZZUYWSAX-LFSREASSSA-N
MW561.11 g/mol
LogP6.59
Rot. Bonds7

About [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 98172149) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID98172149
Molecular FormulaC30H29ClN4O3S
Molecular Weight561.11 g/mol
Exact Mass560.16
IUPAC Name[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN4O3S/c1-3-16-38-24-14-12-23(13-15-24)34-28(36)18-27(29(34)37)39-30(32)35-26(21-8-10-22(31)11-9-21)17-25(33-35)20-6-4-19(2)5-7-20/h4-15,26-27,32H,3,16-18H2,1-2H3/b32-30+/t26-,27-/m1/s1
InChIKeyRMZIZFZZUYWSAX-LFSREASSSA-N
XLogP6.59
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (CID 98172149) is [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(/S[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is RMZIZFZZUYWSAX-LFSREASSSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-3-16-38-24-14-12-23(13-15-24)34-28(36)18-27(29(34)37)39-30(32)35-26(21-8-10-22(31)11-9-21)17-25(33-35)20-6-4-19(2)5-7-20/h4-15,26-27,32H,3,16-18H2,1-2H3/b32-30+/t26-,27-/m1/s1.
What are the key properties of [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 561.11 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 98172149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).