3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione

C23H22Cl2N4O2 — CID 19579639

IUPAC3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)C2=O)c1
InChIInChI=1S/C23H22Cl2N4O2/c1-13-5-4-6-17(9-13)29-21(30)11-20(23(29)31)26-22-14(2)27-28(15(22)3)12-16-7-8-18(24)19(25)10-16/h4-10,20,26H,11-12H2,1-3H3
InChIKeyFQGFXKFWGQVKPU-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.91
Rot. Bonds5

About 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione

3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 19579639) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione
PubChem CID19579639
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)C2=O)c1
InChIInChI=1S/C23H22Cl2N4O2/c1-13-5-4-6-17(9-13)29-21(30)11-20(23(29)31)26-22-14(2)27-28(15(22)3)12-16-7-8-18(24)19(25)10-16/h4-10,20,26H,11-12H2,1-3H3
InChIKeyFQGFXKFWGQVKPU-UHFFFAOYSA-N
XLogP4.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione (CID 19579639) is 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)CC(Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)C2=O)c1.
What is the InChIKey of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is FQGFXKFWGQVKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-13-5-4-6-17(9-13)29-21(30)11-20(23(29)31)26-22-14(2)27-28(15(22)3)12-16-7-8-18(24)19(25)10-16/h4-10,20,26H,11-12H2,1-3H3.
What are the key properties of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 457.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-(3-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 19579639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).