About 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 70856255) has the molecular formula C29H26FN3O4
and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
|---|
| PubChem CID | 70856255 |
|---|
| Molecular Formula | C29H26FN3O4 |
|---|
| Molecular Weight | 499.54 g/mol |
|---|
| Exact Mass | 499.19 |
|---|
| IUPAC Name | 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
|---|
| SMILES | C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1 |
|---|
| InChI | InChI=1S/C29H26FN3O4/c1-18(19-6-4-3-5-7-19)37-28(36)32-26-24(17-31-33(26)2)23-13-10-21(16-25(23)30)20-8-11-22(12-9-20)29(14-15-29)27(34)35/h3-13,16-18H,14-15H2,1-2H3,(H,32,36)(H,34,35)/t18-/m1/s1 |
|---|
| InChIKey | CIXVZHLTYSDIJQ-GOSISDBHSA-N |
|---|
| XLogP | 6.32 |
|---|
| TPSA | 93.45 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 499.54 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic 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 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 70856255) is 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1.
What is the InChIKey of 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CIXVZHLTYSDIJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-18(19-6-4-3-5-7-19)37-28(36)32-26-24(17-31-33(26)2)23-13-10-21(16-25(23)30)20-8-11-22(12-9-20)29(14-15-29)27(34)35/h3-13,16-18H,14-15H2,1-2H3,(H,32,36)(H,34,35)/t18-/m1/s1.
What are the key properties of 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70856255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).