6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H21Cl2N3O4 — CID 56725302

About 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 56725302) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 56725302
• Molecular Formula: C20H21Cl2N3O4
• Molecular Weight: 438.31 g/mol
• Exact Mass: 437.09
• IUPAC Name: 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C20H21Cl2N3O4/c1-11-18(23-19(26)14-5-3-4-6-15(14)20(27)28)12(2)25(24-11)10-29-17-8-7-13(21)9-16(17)22/h3-4,7-9,14-15H,5-6,10H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: CZDJBBRRKWUSQG-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.31
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 56725302) is 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1CC=CCC1C(=O)O.

What is the InChIKey of 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is CZDJBBRRKWUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-11-18(23-19(26)14-5-3-4-6-15(14)20(27)28)12(2)25(24-11)10-29-17-8-7-13(21)9-16(17)22/h3-4,7-9,14-15H,5-6,10H2,1-2H3,(H,23,26)(H,27,28).

What are the key properties of 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 438.31 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 56725302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).