About [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 999231) has the molecular formula C16H12BrF4N5O4
and a molecular weight of 494.20 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone.
Molecular Properties
| Compound Name | [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone |
|---|
| PubChem CID | 999231 |
|---|
| Molecular Formula | C16H12BrF4N5O4 |
|---|
| Molecular Weight | 494.20 g/mol |
|---|
| Exact Mass | 493.00 |
|---|
| IUPAC Name | [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone |
|---|
| SMILES | O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F |
|---|
| InChI | InChI=1S/C16H12BrF4N5O4/c17-10-7-24(23-13(10)26(29)30)6-8-2-1-3-9(4-8)14(27)25-16(28,15(20)21)5-11(22-25)12(18)19/h1-4,7,12,15,28H,5-6H2/t16-/m0/s1 |
|---|
| InChIKey | SOQSMWBBFCZZBU-INIZCTEOSA-N |
|---|
| XLogP | 3.02 |
|---|
| TPSA | 113.86 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 494.20 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone 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 [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 999231) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone is O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is SOQSMWBBFCZZBU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12BrF4N5O4/c17-10-7-24(23-13(10)26(29)30)6-8-2-1-3-9(4-8)14(27)25-16(28,15(20)21)5-11(22-25)12(18)19/h1-4,7,12,15,28H,5-6H2/t16-/m0/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 494.20 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 999231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).