4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C25H30Cl3N3O4 — CID 118383545

About 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383545) has the molecular formula C25H30Cl3N3O4 and a molecular weight of 542.89 g/mol. Its IUPAC name is 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118383545
• Molecular Formula: C25H30Cl3N3O4
• Molecular Weight: 542.89 g/mol
• Exact Mass: 541.13
• IUPAC Name: 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)CN(CC(=O)c1c(Cl)cccc1Cl)C(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1Cl
• InChI: InChI=1S/C25H30Cl3N3O4/c1-24(2,3)14-30(13-19(32)20-17(26)6-5-7-18(20)27)22(33)16-12-29-31(21(16)28)15-8-10-25(4,11-9-15)23(34)35/h5-7,12,15H,8-11,13-14H2,1-4H3,(H,34,35)
• InChIKey: IQDYBNBRFWPFSU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.89
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383545) is 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC(C)(C)CN(CC(=O)c1c(Cl)cccc1Cl)C(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1Cl.

What is the InChIKey of 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is IQDYBNBRFWPFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3N3O4/c1-24(2,3)14-30(13-19(32)20-17(26)6-5-7-18(20)27)22(33)16-12-29-31(21(16)28)15-8-10-25(4,11-9-15)23(34)35/h5-7,12,15H,8-11,13-14H2,1-4H3,(H,34,35).

What are the key properties of 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 542.89 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).