7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C30H27BrFN5O2 — CID 135410433

About 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410433) has the molecular formula C30H27BrFN5O2 and a molecular weight of 588.48 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 135410433
• Molecular Formula: C30H27BrFN5O2
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.13
• IUPAC Name: 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cc(Br)ccc2F)n2ncc(C(=O)Nc3ccc(C)cc3)c2N1
• InChI: InChI=1S/C30H27BrFN5O2/c1-16-5-9-21(10-6-16)35-29(38)23-15-33-37-27(22-14-20(31)8-11-24(22)32)26(19(4)34-28(23)37)30(39)36-25-12-7-17(2)13-18(25)3/h5-15,27,34H,1-4H3,(H,35,38)(H,36,39)
• InChIKey: UCJMSTMMQZUURF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The IUPAC name of 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410433) is 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cc(Br)ccc2F)n2ncc(C(=O)Nc3ccc(C)cc3)c2N1.

What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The InChIKey is UCJMSTMMQZUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN5O2/c1-16-5-9-21(10-6-16)35-29(38)23-15-33-37-27(22-14-20(31)8-11-24(22)32)26(19(4)34-28(23)37)30(39)36-25-12-7-17(2)13-18(25)3/h5-15,27,34H,1-4H3,(H,35,38)(H,36,39).

What are the key properties of 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 588.48 g/mol, XLogP of 6.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-fluorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).