[5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid

C29H28N6O7S — CID 139331716

About [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid

[5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid (PubChem CID 139331716) has the molecular formula C29H28N6O7S and a molecular weight of 604.65 g/mol. Its IUPAC name is [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid
• PubChem CID: 139331716
• Molecular Formula: C29H28N6O7S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.17
• IUPAC Name: [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid
• SMILES: COc1ccc(-c2c(C)nn3c(N(Cc4cccc(-c5nccn5C)c4)C(=O)O)cc(C=O)nc23)cc1S(=O)(=O)CCO
• InChI: InChI=1S/C29H28N6O7S/c1-18-26(20-7-8-23(42-3)24(14-20)43(40,41)12-11-36)28-31-22(17-37)15-25(35(28)32-18)34(29(38)39)16-19-5-4-6-21(13-19)27-30-9-10-33(27)2/h4-10,13-15,17,36H,11-12,16H2,1-3H3,(H,38,39)
• InChIKey: ISNTWHWQQHGMPJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 169.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid?

The IUPAC name of [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid (CID 139331716) is [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid.

What is the SMILES notation for [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid?

The canonical SMILES for [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid is COc1ccc(-c2c(C)nn3c(N(Cc4cccc(-c5nccn5C)c4)C(=O)O)cc(C=O)nc23)cc1S(=O)(=O)CCO.

What is the InChIKey of [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid?

The InChIKey is ISNTWHWQQHGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O7S/c1-18-26(20-7-8-23(42-3)24(14-20)43(40,41)12-11-36)28-31-22(17-37)15-25(35(28)32-18)34(29(38)39)16-19-5-4-6-21(13-19)27-30-9-10-33(27)2/h4-10,13-15,17,36H,11-12,16H2,1-3H3,(H,38,39).

What are the key properties of [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid?

[5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid has a molecular weight of 604.65 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 139331716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).