About (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid
(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 15957939) has the molecular formula C28H21ClN4O5
and a molecular weight of 528.95 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid |
|---|
| PubChem CID | 15957939 |
|---|
| Molecular Formula | C28H21ClN4O5 |
|---|
| Molecular Weight | 528.95 g/mol |
|---|
| Exact Mass | 528.12 |
|---|
| IUPAC Name | (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid |
|---|
| SMILES | O=C(N[C@@H](CO)C(=O)O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1 |
|---|
| InChI | InChI=1S/C28H21ClN4O5/c29-19-10-6-17(7-11-19)22-14-25(18-8-12-21(13-9-18)38-20-4-2-1-3-5-20)33-26(30-22)15-23(32-33)27(35)31-24(16-34)28(36)37/h1-15,24,34H,16H2,(H,31,35)(H,36,37)/t24-/m0/s1 |
|---|
| InChIKey | NXMOINVBKIWUBE-DEOSSOPVSA-N |
|---|
| XLogP | 4.68 |
|---|
| TPSA | 126.05 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 528.95 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 15957939) is (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid is O=C(N[C@@H](CO)C(=O)O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1.
What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is NXMOINVBKIWUBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21ClN4O5/c29-19-10-6-17(7-11-19)22-14-25(18-8-12-21(13-9-18)38-20-4-2-1-3-5-20)33-26(30-22)15-23(32-33)27(35)31-24(16-34)28(36)37/h1-15,24,34H,16H2,(H,31,35)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 528.95 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 15957939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).