[(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate

C28H25Cl2FN5O4S+ — CID 87189604

About [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate

[(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate (PubChem CID 87189604) has the molecular formula C28H25Cl2FN5O4S+ and a molecular weight of 617.51 g/mol. Its IUPAC name is [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate
• PubChem CID: 87189604
• Molecular Formula: C28H25Cl2FN5O4S+
• Molecular Weight: 617.51 g/mol
• Exact Mass: 616.10
• IUPAC Name: [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate
• SMILES: CC(NC(=O)O[N+]1(S(C)(=O)=O)C/C(=C\c2ccc(F)cc2)c2c(cnn2-c2ccc(Cl)cc2Cl)C1)c1ccccn1
• InChI: InChI=1S/C28H24Cl2FN5O4S/c1-18(25-5-3-4-12-32-25)34-28(37)40-36(41(2,38)39)16-20(13-19-6-9-23(31)10-7-19)27-21(17-36)15-33-35(27)26-11-8-22(29)14-24(26)30/h3-15,18H,16-17H2,1-2H3/p+1/b20-13+
• InChIKey: OMZFFDCKZVAYHE-DEDYPNTBSA-O
• XLogP: 5.95
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate?

The IUPAC name of [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate (CID 87189604) is [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate.

What is the SMILES notation for [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate?

The canonical SMILES for [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate is CC(NC(=O)O[N+]1(S(C)(=O)=O)C/C(=C\c2ccc(F)cc2)c2c(cnn2-c2ccc(Cl)cc2Cl)C1)c1ccccn1.

What is the InChIKey of [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate?

The InChIKey is OMZFFDCKZVAYHE-DEDYPNTBSA-O. The full InChI is InChI=1S/C28H24Cl2FN5O4S/c1-18(25-5-3-4-12-32-25)34-28(37)40-36(41(2,38)39)16-20(13-19-6-9-23(31)10-7-19)27-21(17-36)15-33-35(27)26-11-8-22(29)14-24(26)30/h3-15,18H,16-17H2,1-2H3/p+1/b20-13+.

What are the key properties of [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate?

[(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate has a molecular weight of 617.51 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate is sourced from PubChem (CID 87189604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).