4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid

C32H39Cl2FN3O4+ — CID 123535661

About 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 123535661) has the molecular formula C32H39Cl2FN3O4+ and a molecular weight of 619.59 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 123535661
• Molecular Formula: C32H39Cl2FN3O4+
• Molecular Weight: 619.59 g/mol
• Exact Mass: 618.23
• IUPAC Name: 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC([N+]2(C)N=CC(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)C3CC4C(C3)C4(C)C)=C2C2(F)CC2)CC1
• InChI: InChI=1S/C32H38Cl2FN3O4/c1-30(2)21-14-18(15-22(21)30)37(17-25(39)26-23(33)6-5-7-24(26)34)28(40)20-16-36-38(4,27(20)32(35)12-13-32)19-8-10-31(3,11-9-19)29(41)42/h5-7,16,18-19,21-22H,8-15,17H2,1-4H3/p+1
• InChIKey: BWZXTQIVGUVTNN-UHFFFAOYSA-O
• XLogP: 6.68
• TPSA: 87.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 123535661) is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC([N+]2(C)N=CC(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)C3CC4C(C3)C4(C)C)=C2C2(F)CC2)CC1.

What is the InChIKey of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is BWZXTQIVGUVTNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38Cl2FN3O4/c1-30(2)21-14-18(15-22(21)30)37(17-25(39)26-23(33)6-5-7-24(26)34)28(40)20-16-36-38(4,27(20)32(35)12-13-32)19-8-10-31(3,11-9-19)29(41)42/h5-7,16,18-19,21-22H,8-15,17H2,1-4H3/p+1.

What are the key properties of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 619.59 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(1-fluorocyclopropyl)-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123535661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).