About 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene
1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene (PubChem CID 153378735) has the molecular formula C30H29F2N3O4
and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene.
Molecular Properties
| Compound Name | 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene |
|---|
| PubChem CID | 153378735 |
|---|
| Molecular Formula | C30H29F2N3O4 |
|---|
| Molecular Weight | 533.58 g/mol |
|---|
| Exact Mass | 533.21 |
|---|
| IUPAC Name | 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene |
|---|
| SMILES | CCCc1ccccc1.COC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1 |
|---|
| InChI | InChI=1S/C21H17F2N3O4.C9H12/c1-30-20(29)25-18-17(23)11-24-26(18)14-5-2-12(3-6-14)15-7-4-13(10-16(15)22)21(8-9-21)19(27)28;1-2-6-9-7-4-3-5-8-9/h2-7,10-11H,8-9H2,1H3,(H,25,29)(H,27,28);3-5,7-8H,2,6H2,1H3 |
|---|
| InChIKey | OKHXXIBEFSLTGA-UHFFFAOYSA-N |
|---|
| XLogP | 6.75 |
|---|
| TPSA | 93.45 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 533.58 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene 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-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene?
The IUPAC name of 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene (CID 153378735) is 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene.
What is the SMILES notation for 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene?
The canonical SMILES for 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene is CCCc1ccccc1.COC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1.
What is the InChIKey of 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene?
The InChIKey is OKHXXIBEFSLTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4.C9H12/c1-30-20(29)25-18-17(23)11-24-26(18)14-5-2-12(3-6-14)15-7-4-13(10-16(15)22)21(8-9-21)19(27)28;1-2-6-9-7-4-3-5-8-9/h2-7,10-11H,8-9H2,1H3,(H,25,29)(H,27,28);3-5,7-8H,2,6H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene?
1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene has a molecular weight of 533.58 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[4-fluoro-5-(methoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;propylbenzene is sourced from PubChem (CID 153378735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).