About propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41032456) has the molecular formula C28H32N4O4
and a molecular weight of 488.59 g/mol. Its IUPAC name is propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate |
|---|
| PubChem CID | 41032456 |
|---|
| Molecular Formula | C28H32N4O4 |
|---|
| Molecular Weight | 488.59 g/mol |
|---|
| Exact Mass | 488.24 |
|---|
| IUPAC Name | propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate |
|---|
| SMILES | CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 |
|---|
| InChI | InChI=1S/C28H32N4O4/c1-5-6-16-35-22-14-12-20(13-15-22)25-23(17-32(31-25)21-10-8-7-9-11-21)26-24(27(33)36-18(2)3)19(4)29-28(34)30-26/h7-15,17-18,26H,5-6,16H2,1-4H3,(H2,29,30,34)/t26-/m0/s1 |
|---|
| InChIKey | MRRNRCUZWYUSEC-SANMLTNESA-N |
|---|
| XLogP | 5.30 |
|---|
| TPSA | 94.48 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 488.59 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 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 propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41032456) is propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MRRNRCUZWYUSEC-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O4/c1-5-6-16-35-22-14-12-20(13-15-22)25-23(17-32(31-25)21-10-8-7-9-11-21)26-24(27(33)36-18(2)3)19(4)29-28(34)30-26/h7-15,17-18,26H,5-6,16H2,1-4H3,(H2,29,30,34)/t26-/m0/s1.
What are the key properties of propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).