dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate

C35H41BrF2K2N8O5 — CID 159867739

About dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate

dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate (PubChem CID 159867739) has the molecular formula C35H41BrF2K2N8O5 and a molecular weight of 849.86 g/mol. Its IUPAC name is dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate.

Molecular Properties

• Compound Name: dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate
• PubChem CID: 159867739
• Molecular Formula: C35H41BrF2K2N8O5
• Molecular Weight: 849.86 g/mol
• Exact Mass: 848.16
• IUPAC Name: dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate
• SMILES: Cc1ccc(C(C)c2[nH]nc3c(=O)[nH]c(C)nc23)cc1.Cc1ccc(C(C)c2nn(CCF)c3c(=O)[nH]c(C)nc23)cc1.FCCBr.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C17H19FN4O.C15H16N4O.C2H4BrF.CH2O3.2K.H/c1-10-4-6-13(7-5-10)11(2)14-15-16(22(21-14)9-8-18)17(23)20-12(3)19-15;1-8-4-6-11(7-5-8)9(2)12-13-14(19-18-12)15(20)17-10(3)16-13;3-1-2-4;2-1-4-3;;;/h4-7,11H,8-9H2,1-3H3,(H,19,20,23);4-7,9H,1-3H3,(H,18,19)(H,16,17,20);1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: NPMOZYVRUGPUTD-UHFFFAOYSA-M
• XLogP: -0.82
• TPSA: 187.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	849.86
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate?

The IUPAC name of dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate (CID 159867739) is dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate.

What is the SMILES notation for dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate?

The canonical SMILES for dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate is Cc1ccc(C(C)c2[nH]nc3c(=O)[nH]c(C)nc23)cc1.Cc1ccc(C(C)c2nn(CCF)c3c(=O)[nH]c(C)nc23)cc1.FCCBr.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate?

The InChIKey is NPMOZYVRUGPUTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19FN4O.C15H16N4O.C2H4BrF.CH2O3.2K.H/c1-10-4-6-13(7-5-10)11(2)14-15-16(22(21-14)9-8-18)17(23)20-12(3)19-15;1-8-4-6-11(7-5-8)9(2)12-13-14(19-18-12)15(20)17-10(3)16-13;3-1-2-4;2-1-4-3;;;/h4-7,11H,8-9H2,1-3H3,(H,19,20,23);4-7,9H,1-3H3,(H,18,19)(H,16,17,20);1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate?

dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate has a molecular weight of 849.86 g/mol, XLogP of -0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-bromo-2-fluoroethane;1-(2-fluoroethyl)-5-methyl-3-[1-(4-methylphenyl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydride;5-methyl-3-[1-(4-methylphenyl)ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one;oxido formate is sourced from PubChem (CID 159867739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).