Mol Weight - 137.098
Smiles - O=C(n1nccc1)N=C=O
| Property Name | Property Value |
| Mol Name | Pyrazole-1-carbonylIsocyanate |
| Molweight | 137.098 |
| Monoisotopic Mass | 137.022527 |
| Clogp | -0.2757 |
| Clogs | -1.535 |
| H Acceptors | 5 |
| Total Surface Area | 109.29 |
| Relative Psa | 0.50718 |
| Polar Surface Area | 64.32 |
| Druglikeness | -2.4402 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Shape Index | 0.7 |
| Molecular Flexibility | 0.53957 |
| Molecular Complexity | 0.64378 |
| Fragments | 1 |
| Non H Atoms | 10 |
| Non Ch Atoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bonds | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Aromatic Nitrogens | 2 |
| Basic Nitrogens | 1 |
| Smiles | O=C(n1nccc1)N=C=O |
| InChIKey | InChI=1S/C5H3N3O2/c9-4-6-5(10)8-3-1-2-7-8/h1-3H |
| InChI | FDGWMQLFXILENY-UHFFFAOYSA-N |
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1 — Pyrazole-1-carbonylIsocyanate | 2 — Pyrazole-1-carbonylIsocyanate