2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane

C₂₇H₃₂BrFN₄O₃S — CID 145499914

About 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane

2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane (PubChem CID 145499914) has the molecular formula C₂₇H₃₂BrFN₄O₃S and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane.

Molecular Properties

• Compound Name: 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane
• PubChem CID: 145499914
• Molecular Formula: C₂₇H₃₂BrFN₄O₃S
• Molecular Weight: 591.55 g/mol
• Exact Mass: 590.14
• IUPAC Name: 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane
• SMILES: C.Cc1cc(-c2ccccc2O)nc2c(Br)cnn12.Cc1ccc(F)cc1S(=O)(=O)N1CCC(C)CC1
• InChI: InChI=1S/C13H10BrN3O.C13H18FNO2S.CH4/c1-8-6-11(9-4-2-3-5-12(9)18)16-13-10(14)7-15-17(8)13;1-10-5-7-15(8-6-10)18(16,17)13-9-12(14)4-3-11(13)2;/h2-7,18H,1H3;3-4,9-10H,5-8H2,1-2H3;1H4
• InChIKey: AEWMZBXTAPPAFQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?

The IUPAC name of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane (CID 145499914) is 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane.

What is the SMILES notation for 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?

The canonical SMILES for 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane is C.Cc1cc(-c2ccccc2O)nc2c(Br)cnn12.Cc1ccc(F)cc1S(=O)(=O)N1CCC(C)CC1.

What is the InChIKey of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?

The InChIKey is AEWMZBXTAPPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O.C13H18FNO2S.CH4/c1-8-6-11(9-4-2-3-5-12(9)18)16-13-10(14)7-15-17(8)13;1-10-5-7-15(8-6-10)18(16,17)13-9-12(14)4-3-11(13)2;/h2-7,18H,1H3;3-4,9-10H,5-8H2,1-2H3;1H4.

What are the key properties of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?

2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane has a molecular weight of 591.55 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane is sourced from PubChem (CID 145499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145499914 — identifiers, structure, computed properties (public domain)

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