4-(aminomethyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one hydrochloride

• ChemBase ID: 144383
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: CC1=NNC(=O)C1CN.Cl
• Canonical SMILES: NCC1C(=NNC1=O)C.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-3-4(2-6)5(9)8-7-3;/h4H,2,6H2,1H3,(H,8,9);1H
• InChIKey: WJQPKLGHGVPOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-5-methyl-2,4-dihydropyrazol-3-one hydrochloride
• Synonyms: 4-(Aminomethyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one hydrochloride

Database IDs

• MDL Number: MFCD18428094
• PubChem SID: 162238598
• PubChem CID: 53398950

CALCULATED PROPERTIES

• Acid pKa: 11.682853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.113909
• LogD (pH = 7.4): -2.8273144
• Log P: -1.1996006
• Molar Refractivity: 32.8249 cm^3
• Polarizability: 12.705989 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H10ClN3O

DETAILS

Sigma Aldrich - CBR01013

Analysis Note
may contain up to 2 eq HCl and/or 1 eq water
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
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