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

C24H17Cl3N4O2S — CID 175048835

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

2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate (PubChem CID 175048835) has the molecular formula C24H17Cl3N4O2S and a molecular weight of 531.85 g/mol. Its IUPAC name is 2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate.

Molecular Properties

• Compound Name: 2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate
• PubChem CID: 175048835
• Molecular Formula: C24H17Cl3N4O2S
• Molecular Weight: 531.85 g/mol
• Exact Mass: 530.01
• IUPAC Name: 2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate
• SMILES: CC(c1cnc(Cl)s1)[n+]1c(-c2ccccc2[O-])c(-c2cc(Cl)cc(Cl)c2)c(=O)n2c1ccn2C
• InChI: InChI=1S/C24H17Cl3N4O2S/c1-13(19-12-28-24(27)34-19)30-20-7-8-29(2)31(20)23(33)21(14-9-15(25)11-16(26)10-14)22(30)17-5-3-4-6-18(17)32/h3-13H,1-2H3
• InChIKey: NRSBHEKDVIVMRN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.85
LogP ≤ 5	5.36
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-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate?

The IUPAC name of 2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate (CID 175048835) is 2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-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-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate?

The canonical SMILES for 2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate is CC(c1cnc(Cl)s1)[n+]1c(-c2ccccc2[O-])c(-c2cc(Cl)cc(Cl)c2)c(=O)n2c1ccn2C.

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

The InChIKey is NRSBHEKDVIVMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O2S/c1-13(19-12-28-24(27)34-19)30-20-7-8-29(2)31(20)23(33)21(14-9-15(25)11-16(26)10-14)22(30)17-5-3-4-6-18(17)32/h3-13H,1-2H3.

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

2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate has a molecular weight of 531.85 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-6-(3,5-dichlorophenyl)-1-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-ium-5-yl]phenolate is sourced from PubChem (CID 175048835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).