About tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 58196620) has the molecular formula C23H27N5O5S
and a molecular weight of 485.57 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate |
|---|
| PubChem CID | 58196620 |
|---|
| Molecular Formula | C23H27N5O5S |
|---|
| Molecular Weight | 485.57 g/mol |
|---|
| Exact Mass | 485.17 |
|---|
| IUPAC Name | tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate |
|---|
| SMILES | CN(c1cccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)c1)S(C)(=O)=O |
|---|
| InChI | InChI=1S/C23H27N5O5S/c1-23(2,3)33-22(30)27(17-9-10-17)20-12-19(25-21-16(14-29)13-24-28(20)21)15-7-6-8-18(11-15)26(4)34(5,31)32/h6-8,11-14,17H,9-10H2,1-5H3 |
|---|
| InChIKey | LQHHLPABLNBEPT-UHFFFAOYSA-N |
|---|
| XLogP | 3.51 |
|---|
| TPSA | 114.18 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 485.57 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate 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 tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 58196620) is tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CN(c1cccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)c1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is LQHHLPABLNBEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-23(2,3)33-22(30)27(17-9-10-17)20-12-19(25-21-16(14-29)13-24-28(20)21)15-7-6-8-18(11-15)26(4)34(5,31)32/h6-8,11-14,17H,9-10H2,1-5H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 485.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 58196620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).