3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C23H22ClFN4O6S — CID 118062787

About 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 118062787) has the molecular formula C23H22ClFN4O6S and a molecular weight of 536.97 g/mol. Its IUPAC name is 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
• PubChem CID: 118062787
• Molecular Formula: C23H22ClFN4O6S
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.09
• IUPAC Name: 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)OCCC2CN(C(=O)O)Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn32)cc1
• InChI: InChI=1S/C23H22ClFN4O6S/c1-13-2-5-16(6-3-13)36(33,34)35-9-8-15-11-28(23(31)32)12-19-20(22(26)30)21(27-29(15)19)14-4-7-18(25)17(24)10-14/h2-7,10,15H,8-9,11-12H2,1H3,(H2,26,30)(H,31,32)
• InChIKey: BYHLOYRMNVWPLX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 144.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

The IUPAC name of 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 118062787) is 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

What is the SMILES notation for 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

The canonical SMILES for 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is Cc1ccc(S(=O)(=O)OCCC2CN(C(=O)O)Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn32)cc1.

What is the InChIKey of 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

The InChIKey is BYHLOYRMNVWPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O6S/c1-13-2-5-16(6-3-13)36(33,34)35-9-8-15-11-28(23(31)32)12-19-20(22(26)30)21(27-29(15)19)14-4-7-18(25)17(24)10-14/h2-7,10,15H,8-9,11-12H2,1H3,(H2,26,30)(H,31,32).

What are the key properties of 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 536.97 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[2-(4-methylphenyl)sulfonyloxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 118062787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).