About 5-(2-chloroethyl)-1H-pyrazol-4-amine
5-(2-chloroethyl)-1H-pyrazol-4-amine (PubChem CID 90105424) has the molecular formula C5H8ClN3
and a molecular weight of 145.59 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1H-pyrazol-4-amine.
Molecular Properties
| Compound Name | 5-(2-chloroethyl)-1H-pyrazol-4-amine |
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| PubChem CID | 90105424 |
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| Molecular Formula | C5H8ClN3 |
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| Molecular Weight | 145.59 g/mol |
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| Exact Mass | 145.04 |
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| IUPAC Name | 5-(2-chloroethyl)-1H-pyrazol-4-amine |
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| SMILES | Nc1cn[nH]c1CCCl |
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| InChI | InChI=1S/C5H8ClN3/c6-2-1-5-4(7)3-8-9-5/h3H,1-2,7H2,(H,8,9) |
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| InChIKey | JNJJLULYFYARCV-UHFFFAOYSA-N |
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| XLogP | 0.77 |
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| TPSA | 54.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 145.59 |
| LogP ≤ 5 | 0.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-chloroethyl)-1H-pyrazol-4-amine?
The IUPAC name of 5-(2-chloroethyl)-1H-pyrazol-4-amine (CID 90105424) is 5-(2-chloroethyl)-1H-pyrazol-4-amine.
What is the SMILES notation for 5-(2-chloroethyl)-1H-pyrazol-4-amine?
The canonical SMILES for 5-(2-chloroethyl)-1H-pyrazol-4-amine is Nc1cn[nH]c1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-1H-pyrazol-4-amine?
The InChIKey is JNJJLULYFYARCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c6-2-1-5-4(7)3-8-9-5/h3H,1-2,7H2,(H,8,9).
What are the key properties of 5-(2-chloroethyl)-1H-pyrazol-4-amine?
5-(2-chloroethyl)-1H-pyrazol-4-amine has a molecular weight of 145.59 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1H-pyrazol-4-amine is sourced from PubChem (CID 90105424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).