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

C30H29N5O2 — CID 136813949

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

(7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136813949) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is (7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136813949
• Molecular Formula: C30H29N5O2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.23
• IUPAC Name: (7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: CCc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1
• InChI: InChI=1S/C30H29N5O2/c1-4-21-12-14-22(15-13-21)27-26(30(37)34-23-8-6-5-7-9-23)20(3)32-28-25(18-31-35(27)28)29(36)33-24-16-10-19(2)11-17-24/h5-18,27,32H,4H2,1-3H3,(H,33,36)(H,34,37)/t27-/m0/s1
• InChIKey: HDVMRJHLZHDCCH-MHZLTWQESA-N
• XLogP: 5.93
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136813949) is (7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

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

The canonical SMILES for (7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CCc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1.

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

The InChIKey is HDVMRJHLZHDCCH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N5O2/c1-4-21-12-14-22(15-13-21)27-26(30(37)34-23-8-6-5-7-9-23)20(3)32-28-25(18-31-35(27)28)29(36)33-24-16-10-19(2)11-17-24/h5-18,27,32H,4H2,1-3H3,(H,33,36)(H,34,37)/t27-/m0/s1.

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

(7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 491.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136813949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).