N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine

C22H26BrN5 — CID 143441629

About N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine

N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine (PubChem CID 143441629) has the molecular formula C22H26BrN5 and a molecular weight of 440.39 g/mol. Its IUPAC name is N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine.

Molecular Properties

• Compound Name: N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine
• PubChem CID: 143441629
• Molecular Formula: C22H26BrN5
• Molecular Weight: 440.39 g/mol
• Exact Mass: 439.14
• IUPAC Name: N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine
• SMILES: C=C(NCCCCNc1cc(-c2ccccc2C)nc2c(Br)cnn12)C1CC1
• InChI: InChI=1S/C22H26BrN5/c1-15-7-3-4-8-18(15)20-13-21(28-22(27-20)19(23)14-26-28)25-12-6-5-11-24-16(2)17-9-10-17/h3-4,7-8,13-14,17,24-25H,2,5-6,9-12H2,1H3
• InChIKey: CELHJVPPFSSGEE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 54.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.39
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine?

The IUPAC name of N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine (CID 143441629) is N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine.

What is the SMILES notation for N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine?

The canonical SMILES for N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine is C=C(NCCCCNc1cc(-c2ccccc2C)nc2c(Br)cnn12)C1CC1.

What is the InChIKey of N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine?

The InChIKey is CELHJVPPFSSGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5/c1-15-7-3-4-8-18(15)20-13-21(28-22(27-20)19(23)14-26-28)25-12-6-5-11-24-16(2)17-9-10-17/h3-4,7-8,13-14,17,24-25H,2,5-6,9-12H2,1H3.

What are the key properties of N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine?

N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine has a molecular weight of 440.39 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-(1-cyclopropylethenyl)butane-1,4-diamine is sourced from PubChem (CID 143441629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).