6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H25BrN4O2 — CID 24771351

About 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 24771351) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 24771351
• Molecular Formula: C21H25BrN4O2
• Molecular Weight: 445.36 g/mol
• Exact Mass: 444.12
• IUPAC Name: 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nc2c(C(=O)NCCOC(C)C)cnn2c(C)c1Cc1cccc(Br)c1
• InChI: InChI=1S/C21H25BrN4O2/c1-13(2)28-9-8-23-21(27)19-12-24-26-15(4)18(14(3)25-20(19)26)11-16-6-5-7-17(22)10-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,23,27)
• InChIKey: NHMYBRYUTFSHPO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.36
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
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 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 24771351) is 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCCOC(C)C)cnn2c(C)c1Cc1cccc(Br)c1.

What is the InChIKey of 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NHMYBRYUTFSHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-13(2)28-9-8-23-21(27)19-12-24-26-15(4)18(14(3)25-20(19)26)11-16-6-5-7-17(22)10-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,23,27).

What are the key properties of 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 24771351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).