2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate

C23H15Cl3N4O2S — CID 175049620

About 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate

2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate (PubChem CID 175049620) has the molecular formula C23H15Cl3N4O2S and a molecular weight of 517.83 g/mol. Its IUPAC name is 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate.

Molecular Properties

• Compound Name: 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate
• PubChem CID: 175049620
• Molecular Formula: C23H15Cl3N4O2S
• Molecular Weight: 517.83 g/mol
• Exact Mass: 516.00
• IUPAC Name: 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate
• SMILES: Cn1ccc2n1c(=O)c(-c1cc(Cl)cc(Cl)c1)c(-c1ccccc1[O-])[n+]2Cc1cnc(Cl)s1
• InChI: InChI=1S/C23H15Cl3N4O2S/c1-28-7-6-19-29(12-16-11-27-23(26)33-16)21(17-4-2-3-5-18(17)31)20(22(32)30(19)28)13-8-14(24)10-15(25)9-13/h2-11H,12H2,1H3
• InChIKey: CRUWIFIYPYJGSM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate?

The IUPAC name of 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate (CID 175049620) is 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate.

What is the SMILES notation for 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate?

The canonical SMILES for 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate is Cn1ccc2n1c(=O)c(-c1cc(Cl)cc(Cl)c1)c(-c1ccccc1[O-])[n+]2Cc1cnc(Cl)s1.

What is the InChIKey of 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate?

The InChIKey is CRUWIFIYPYJGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N4O2S/c1-28-7-6-19-29(12-16-11-27-23(26)33-16)21(17-4-2-3-5-18(17)31)20(22(32)30(19)28)13-8-14(24)10-15(25)9-13/h2-11H,12H2,1H3.

What are the key properties of 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate?

2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate has a molecular weight of 517.83 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate is sourced from PubChem (CID 175049620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).