N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

C21H23N5O4S — CID 166752353

About N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (PubChem CID 166752353) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
• PubChem CID: 166752353
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
• SMILES: COc1ncc(NC(=O)c2cnn3c2CCC3)cc1S(=O)(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H23N5O4S/c1-13-6-4-7-14(2)19(13)25-31(28,29)18-10-15(11-22-21(18)30-3)24-20(27)16-12-23-26-9-5-8-17(16)26/h4,6-7,10-12,25H,5,8-9H2,1-3H3,(H,24,27)
• InChIKey: XYJOALGUQBSYGF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?

The IUPAC name of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (CID 166752353) is N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.

What is the SMILES notation for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?

The canonical SMILES for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is COc1ncc(NC(=O)c2cnn3c2CCC3)cc1S(=O)(=O)Nc1c(C)cccc1C.

What is the InChIKey of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?

The InChIKey is XYJOALGUQBSYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-6-4-7-14(2)19(13)25-31(28,29)18-10-15(11-22-21(18)30-3)24-20(27)16-12-23-26-9-5-8-17(16)26/h4,6-7,10-12,25H,5,8-9H2,1-3H3,(H,24,27).

What are the key properties of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?

N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is sourced from PubChem (CID 166752353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).