3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide

C44H37ClF2N22O4 — CID 157487045

About 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide

3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide (PubChem CID 157487045) has the molecular formula C44H37ClF2N22O4 and a molecular weight of 1011.38 g/mol. Its IUPAC name is 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide.

Molecular Properties

• Compound Name: 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide
• PubChem CID: 157487045
• Molecular Formula: C44H37ClF2N22O4
• Molecular Weight: 1011.38 g/mol
• Exact Mass: 1010.30
• IUPAC Name: 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide
• SMILES: C[C@@H](Nc1nc(-c2c[nH][n+]3ccncc23)ncc1N=O)c1ccc(F)cn1.C[C@@H](Nc1nc(-c2cnn3ccncc23)ncc1N)c1ccc(F)cn1.O=Nc1cnc(-c2c[nH][n+]3ccncc23)nc1Cl.[OH-].[OH-]
• InChI: InChI=1S/C17H13FN8O.C17H15FN8.C10H5ClN6O.2H2O/c1-10(13-3-2-11(18)6-20-13)23-17-14(25-27)8-21-16(24-17)12-7-22-26-5-4-19-9-15(12)26;1-10(14-3-2-11(18)6-21-14)24-17-13(19)8-22-16(25-17)12-7-23-26-5-4-20-9-15(12)26;11-9-7(16-18)4-13-10(15-9)6-3-14-17-2-1-12-5-8(6)17;;/h2-10H,1H3,(H,21,23,24,27);2-10H,19H2,1H3,(H,22,24,25);1-5H;2*1H2/t2*10-;;;/m11.../s1
• InChIKey: HLAIGMALDUJMKD-FWPCSCPESA-N
• XLogP: 6.49
• TPSA: 367.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.38
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide?

The IUPAC name of 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide (CID 157487045) is 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide.

What is the SMILES notation for 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide?

The canonical SMILES for 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide is C[C@@H](Nc1nc(-c2c[nH][n+]3ccncc23)ncc1N=O)c1ccc(F)cn1.C[C@@H](Nc1nc(-c2cnn3ccncc23)ncc1N)c1ccc(F)cn1.O=Nc1cnc(-c2c[nH][n+]3ccncc23)nc1Cl.[OH-].[OH-].

What is the InChIKey of 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide?

The InChIKey is HLAIGMALDUJMKD-FWPCSCPESA-N. The full InChI is InChI=1S/C17H13FN8O.C17H15FN8.C10H5ClN6O.2H2O/c1-10(13-3-2-11(18)6-20-13)23-17-14(25-27)8-21-16(24-17)12-7-22-26-5-4-19-9-15(12)26;1-10(14-3-2-11(18)6-21-14)24-17-13(19)8-22-16(25-17)12-7-23-26-5-4-20-9-15(12)26;11-9-7(16-18)4-13-10(15-9)6-3-14-17-2-1-12-5-8(6)17;;/h2-10H,1H3,(H,21,23,24,27);2-10H,19H2,1H3,(H,22,24,25);1-5H;2*1H2/t2*10-;;;/m11.../s1.

What are the key properties of 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide?

3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide has a molecular weight of 1011.38 g/mol, XLogP of 6.49, 11 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-5-nitrosopyrimidin-2-yl)-1H-pyrazolo[1,5-a]pyrazin-8-ium;N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitroso-2-(1H-pyrazolo[1,5-a]pyrazin-8-ium-3-yl)pyrimidin-4-amine;4-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidine-4,5-diamine;dihydroxide is sourced from PubChem (CID 157487045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).