About N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine
N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine (PubChem CID 13008382) has the molecular formula C35H32N8O4
and a molecular weight of 628.69 g/mol. Its IUPAC name is N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine.
Molecular Properties
| Compound Name | N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine |
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| PubChem CID | 13008382 |
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| Molecular Formula | C35H32N8O4 |
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| Molecular Weight | 628.69 g/mol |
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| Exact Mass | 628.25 |
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| IUPAC Name | N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine |
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| SMILES | O=[N+]([O-])c1c(-c2ccccc2)nn(CCCn2nc(-c3ccccc3)c([N+](=O)[O-])c2NCc2ccccc2)c1NCc1ccccc1 |
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| InChI | InChI=1S/C35H32N8O4/c44-42(45)32-30(28-18-9-3-10-19-28)38-40(34(32)36-24-26-14-5-1-6-15-26)22-13-23-41-35(37-25-27-16-7-2-8-17-27)33(43(46)47)31(39-41)29-20-11-4-12-21-29/h1-12,14-21,36-37H,13,22-25H2 |
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| InChIKey | RJXXEVWMZXCZRX-UHFFFAOYSA-N |
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| XLogP | 7.54 |
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| TPSA | 145.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.69 |
| LogP ≤ 5 | 7.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine?
The IUPAC name of N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine (CID 13008382) is N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine.
What is the SMILES notation for N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine?
The canonical SMILES for N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine is O=[N+]([O-])c1c(-c2ccccc2)nn(CCCn2nc(-c3ccccc3)c([N+](=O)[O-])c2NCc2ccccc2)c1NCc1ccccc1.
What is the InChIKey of N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine?
The InChIKey is RJXXEVWMZXCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O4/c44-42(45)32-30(28-18-9-3-10-19-28)38-40(34(32)36-24-26-14-5-1-6-15-26)22-13-23-41-35(37-25-27-16-7-2-8-17-27)33(43(46)47)31(39-41)29-20-11-4-12-21-29/h1-12,14-21,36-37H,13,22-25H2.
What are the key properties of N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine?
N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine has a molecular weight of 628.69 g/mol, XLogP of 7.54, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3-[5-(benzylamino)-4-nitro-3-phenylpyrazol-1-yl]propyl]-4-nitro-3-phenylpyrazol-5-amine is sourced from PubChem (CID 13008382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).