N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane

C19H25BrClN5 — CID 143090193

About N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane

N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane (PubChem CID 143090193) has the molecular formula C19H25BrClN5 and a molecular weight of 438.80 g/mol. Its IUPAC name is N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane.

Molecular Properties

• Compound Name: N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane
• PubChem CID: 143090193
• Molecular Formula: C19H25BrClN5
• Molecular Weight: 438.80 g/mol
• Exact Mass: 437.10
• IUPAC Name: N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane
• SMILES: CC.CNCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C17H19BrClN5.C2H6/c1-20-8-4-5-9-21-16-10-15(12-6-2-3-7-14(12)19)23-17-13(18)11-22-24(16)17;1-2/h2-3,6-7,10-11,20-21H,4-5,8-9H2,1H3;1-2H3
• InChIKey: MLWCDXQYUCOBSR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 54.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.80
LogP ≤ 5	5.25
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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane?

The IUPAC name of N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane (CID 143090193) is N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane.

What is the SMILES notation for N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane?

The canonical SMILES for N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane is CC.CNCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

What is the InChIKey of N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane?

The InChIKey is MLWCDXQYUCOBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN5.C2H6/c1-20-8-4-5-9-21-16-10-15(12-6-2-3-7-14(12)19)23-17-13(18)11-22-24(16)17;1-2/h2-3,6-7,10-11,20-21H,4-5,8-9H2,1H3;1-2H3.

What are the key properties of N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane?

N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane has a molecular weight of 438.80 g/mol, XLogP of 5.25, 7 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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane is sourced from PubChem (CID 143090193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).