(1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one

C26H32N7O3S+ — CID 170574045

About (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one

(1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170574045) has the molecular formula C26H32N7O3S+ and a molecular weight of 522.66 g/mol. Its IUPAC name is (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170574045
• Molecular Formula: C26H32N7O3S+
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.23
• IUPAC Name: (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CCn1cc([N+](C)(C)c2nccc(-c3csc(-c4ccccc4)n3)n2)c(OC)n1.CN1CCC(O)C1=O
• InChI: InChI=1S/C21H23N6OS.C5H9NO2/c1-5-26-13-18(19(25-26)28-4)27(2,3)21-22-12-11-16(24-21)17-14-29-20(23-17)15-9-7-6-8-10-15;1-6-3-2-4(7)5(6)8/h6-14H,5H2,1-4H3;4,7H,2-3H2,1H3/q+1
• InChIKey: BEQOJYBAXYFDOM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one (CID 170574045) is (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one is CCn1cc([N+](C)(C)c2nccc(-c3csc(-c4ccccc4)n3)n2)c(OC)n1.CN1CCC(O)C1=O.

What is the InChIKey of (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is BEQOJYBAXYFDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N6OS.C5H9NO2/c1-5-26-13-18(19(25-26)28-4)27(2,3)21-22-12-11-16(24-21)17-14-29-20(23-17)15-9-7-6-8-10-15;1-6-3-2-4(7)5(6)8/h6-14H,5H2,1-4H3;4,7H,2-3H2,1H3/q+1;.

What are the key properties of (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one?

(1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 522.66 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethyl-3-methoxypyrazol-4-yl)-dimethyl-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]azanium;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170574045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).