(7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C31H31N5O5 — CID 136680121

About (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

(7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136680121) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136680121
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3[C@H]2c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H31N5O5/c1-18-6-9-21(10-7-18)34-30(37)24-17-32-36-28(20-8-15-25(40-4)26(16-20)41-5)27(19(2)33-29(24)36)31(38)35-22-11-13-23(39-3)14-12-22/h6-17,28,33H,1-5H3,(H,34,37)(H,35,38)/t28-/m0/s1
• InChIKey: LLKZRIXAQRRYCZ-NDEPHWFRSA-N
• XLogP: 5.40
• TPSA: 115.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136680121) is (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

What is the SMILES notation for (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The canonical SMILES for (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3[C@H]2c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The InChIKey is LLKZRIXAQRRYCZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-18-6-9-21(10-7-18)34-30(37)24-17-32-36-28(20-8-15-25(40-4)26(16-20)41-5)27(19(2)33-29(24)36)31(38)35-22-11-13-23(39-3)14-12-22/h6-17,28,33H,1-5H3,(H,34,37)(H,35,38)/t28-/m0/s1.

What are the key properties of (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

(7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 553.62 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136680121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).