5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide

C28H27ClN4O4S — CID 11851619

IUPAC5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C#Cc2cnn3c(C4CC4)cc(-c4ccc(Cl)cc4)nc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C28H27ClN4O4S/c1-28(2,17-34)32-38(35,36)26-14-18(5-13-25(26)37-3)4-6-21-16-30-33-24(20-7-8-20)15-23(31-27(21)33)19-9-11-22(29)12-10-19/h5,9-16,20,32,34H,7-8,17H2,1-3H3
InChIKeyUZGJXJUNSIYQNI-UHFFFAOYSA-N
MW551.07 g/mol
LogP4.38
Rot. Bonds7

About 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide

5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide (PubChem CID 11851619) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide
PubChem CID11851619
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC Name5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C#Cc2cnn3c(C4CC4)cc(-c4ccc(Cl)cc4)nc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C28H27ClN4O4S/c1-28(2,17-34)32-38(35,36)26-14-18(5-13-25(26)37-3)4-6-21-16-30-33-24(20-7-8-20)15-23(31-27(21)33)19-9-11-22(29)12-10-19/h5,9-16,20,32,34H,7-8,17H2,1-3H3
InChIKeyUZGJXJUNSIYQNI-UHFFFAOYSA-N
XLogP4.38
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide (CID 11851619) is 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide is COc1ccc(C#Cc2cnn3c(C4CC4)cc(-c4ccc(Cl)cc4)nc23)cc1S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide?
The InChIKey is UZGJXJUNSIYQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-28(2,17-34)32-38(35,36)26-14-18(5-13-25(26)37-3)4-6-21-16-30-33-24(20-7-8-20)15-23(31-27(21)33)19-9-11-22(29)12-10-19/h5,9-16,20,32,34H,7-8,17H2,1-3H3.
What are the key properties of 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide?
5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide has a molecular weight of 551.07 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-chlorophenyl)-7-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 11851619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).