N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane

C21H21BrClN5 — CID 142871130

About N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane

N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane (PubChem CID 142871130) has the molecular formula C21H21BrClN5 and a molecular weight of 458.79 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane.

Molecular Properties

• Compound Name: N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane
• PubChem CID: 142871130
• Molecular Formula: C21H21BrClN5
• Molecular Weight: 458.79 g/mol
• Exact Mass: 457.07
• IUPAC Name: N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane
• SMILES: CC.Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C19H15BrClN5.C2H6/c20-15-11-24-26-18(23-10-12-5-7-13(22)8-6-12)9-17(25-19(15)26)14-3-1-2-4-16(14)21;1-2/h1-9,11,23H,10,22H2;1-2H3
• InChIKey: AJPMYEIEXPZZNS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 68.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.79
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane?

The IUPAC name of N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane (CID 142871130) is N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane.

What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane?

The canonical SMILES for N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane is CC.Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.

What is the InChIKey of N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane?

The InChIKey is AJPMYEIEXPZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5.C2H6/c20-15-11-24-26-18(23-10-12-5-7-13(22)8-6-12)9-17(25-19(15)26)14-3-1-2-4-16(14)21;1-2/h1-9,11,23H,10,22H2;1-2H3.

What are the key properties of N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane?

N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane has a molecular weight of 458.79 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane is sourced from PubChem (CID 142871130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).