4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid

C25H30Cl3N4O4+ — CID 123200213

About 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 123200213) has the molecular formula C25H30Cl3N4O4+ and a molecular weight of 556.90 g/mol. Its IUPAC name is 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 123200213
• Molecular Formula: C25H30Cl3N4O4+
• Molecular Weight: 556.90 g/mol
• Exact Mass: 555.13
• IUPAC Name: 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(CN(CC(=O)c2c(Cl)cncc2Cl)C(=O)C2=C(Cl)[N+](C)(C3CCC(C)(C(=O)O)CC3)N=C2)CC1
• InChI: InChI=1S/C25H29Cl3N4O4/c1-24(8-9-24)14-31(13-19(33)20-17(26)11-29-12-18(20)27)22(34)16-10-30-32(3,21(16)28)15-4-6-25(2,7-5-15)23(35)36/h10-12,15H,4-9,13-14H2,1-3H3/p+1
• InChIKey: VDNDVRVSCHAYBU-UHFFFAOYSA-O
• XLogP: 5.13
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 123200213) is 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(CN(CC(=O)c2c(Cl)cncc2Cl)C(=O)C2=C(Cl)[N+](C)(C3CCC(C)(C(=O)O)CC3)N=C2)CC1.

What is the InChIKey of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is VDNDVRVSCHAYBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29Cl3N4O4/c1-24(8-9-24)14-31(13-19(33)20-17(26)11-29-12-18(20)27)22(34)16-10-30-32(3,21(16)28)15-4-6-25(2,7-5-15)23(35)36/h10-12,15H,4-9,13-14H2,1-3H3/p+1.

What are the key properties of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 556.90 g/mol, XLogP of 5.13, 8 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-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(1-methylcyclopropyl)methyl]carbamoyl]-1-methylpyrazol-1-ium-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123200213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).