About N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide (PubChem CID 19590993) has the molecular formula C17H21F3N6O3
and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide.
Molecular Properties
| Compound Name | N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide |
|---|
| PubChem CID | 19590993 |
|---|
| Molecular Formula | C17H21F3N6O3 |
|---|
| Molecular Weight | 414.39 g/mol |
|---|
| Exact Mass | 414.16 |
|---|
| IUPAC Name | N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide |
|---|
| SMILES | CCC(C(=O)NCCCn1cc([N+](=O)[O-])cn1)n1nc(C(F)(F)F)c2c1CCC2 |
|---|
| InChI | InChI=1S/C17H21F3N6O3/c1-2-13(25-14-6-3-5-12(14)15(23-25)17(18,19)20)16(27)21-7-4-8-24-10-11(9-22-24)26(28)29/h9-10,13H,2-8H2,1H3,(H,21,27) |
|---|
| InChIKey | XNMQBADMDNQOLD-UHFFFAOYSA-N |
|---|
| XLogP | 2.65 |
|---|
| TPSA | 107.88 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 414.39 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide 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 N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
The IUPAC name of N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide (CID 19590993) is N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide.
What is the SMILES notation for N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
The canonical SMILES for N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide is CCC(C(=O)NCCCn1cc([N+](=O)[O-])cn1)n1nc(C(F)(F)F)c2c1CCC2.
What is the InChIKey of N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
The InChIKey is XNMQBADMDNQOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-2-13(25-14-6-3-5-12(14)15(23-25)17(18,19)20)16(27)21-7-4-8-24-10-11(9-22-24)26(28)29/h9-10,13H,2-8H2,1H3,(H,21,27).
What are the key properties of N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide has a molecular weight of 414.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide is sourced from PubChem (CID 19590993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).