1-(chloromethyl)-3-nitro-1H-pyrazole

• ChemBase ID: 57651
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: n1(ccc(n1)[N+](=O)[O-])CCl
• Canonical SMILES: ClCn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C4H4ClN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2
• InChIKey: IAHWBFFRJXENRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(chloromethyl)-3-nitropyrazole
• Synonyms: 1-(Chloromethyl)-3-nitro-1H-pyrazole

Database IDs

• CAS Number: 102388-00-1
• MDL Number: MFCD04968625
• PubChem SID: 162062414
• PubChem CID: 3250991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5493046
• LogD (pH = 7.4): 1.5493046
• Log P: 1.5493046
• Molar Refractivity: 47.239 cm^3
• Polarizability: 12.941791 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false