5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide

C22H20Cl3N3O2 — CID 24880838

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N3O2/c1-12-18(20(29)26-21(30)22(2,3)4)27-28(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,26,29,30)
InChIKeyXTJVEOSJRDEDIH-UHFFFAOYSA-N
MW464.78 g/mol
LogP6.11
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide (PubChem CID 24880838) has the molecular formula C22H20Cl3N3O2 and a molecular weight of 464.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide
PubChem CID24880838
Molecular FormulaC22H20Cl3N3O2
Molecular Weight464.78 g/mol
Exact Mass463.06
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N3O2/c1-12-18(20(29)26-21(30)22(2,3)4)27-28(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,26,29,30)
InChIKeyXTJVEOSJRDEDIH-UHFFFAOYSA-N
XLogP6.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide (CID 24880838) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC(=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is XTJVEOSJRDEDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O2/c1-12-18(20(29)26-21(30)22(2,3)4)27-28(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,26,29,30).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 464.78 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2,2-dimethylpropanoyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 24880838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).