N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C₁₉H₂₅N₅O₂S — CID 52915979

About N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 52915979) has the molecular formula C₁₉H₂₅N₅O₂S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 52915979
• Molecular Formula: C₁₉H₂₅N₅O₂S
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.17
• IUPAC Name: N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: Cc1cc(C)n2nc(NCCCN(C)C)c(S(=O)(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C19H25N5O2S/c1-14-13-15(2)24-19(21-14)17(18(22-24)20-11-8-12-23(3)4)27(25,26)16-9-6-5-7-10-16/h5-7,9-10,13H,8,11-12H2,1-4H3,(H,20,22)
• InChIKey: KRMWCCPAGOXKET-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 52915979) is N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cc(C)n2nc(NCCCN(C)C)c(S(=O)(=O)c3ccccc3)c2n1.

What is the InChIKey of N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is KRMWCCPAGOXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-14-13-15(2)24-19(21-14)17(18(22-24)20-11-8-12-23(3)4)27(25,26)16-9-6-5-7-10-16/h5-7,9-10,13H,8,11-12H2,1-4H3,(H,20,22).

What are the key properties of N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 387.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 52915979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 52915979 — identifiers, structure, computed properties (public domain)

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