1-methyl-1H-pyrazol-4-amine

• ChemBase ID: 58863
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1n(cc(c1)N)C
• Canonical SMILES: Cn1cc(cn1)N
• InChI: InChI=1S/C4H7N3/c1-7-3-4(5)2-6-7/h2-3H,5H2,1H3
• InChIKey: LBGSWBJURUFGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-methylpyrazol-4-amine
• Synonyms: 1-Methyl-1H-pyrazol-4-amine; 4-Amino-1-methyl-1H-pyrazole; 4-Amino-1-methylpyrazole; 1-methyl-1H-pyrazol-4-amine hydrochloride; 1-methyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 127107-23-7; 69843-13-6
• MDL Number: MFCD09025437; MFCD07626616; MFCD05667135
• PubChem SID: 162063626
• PubChem CID: 4770990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42786187
• LogD (pH = 7.4): -0.4278206
• Log P: -0.4278201
• Molar Refractivity: 39.6618 cm^3
• Polarizability: 10.042847 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.791
• Hydrophobicity(logP): -0.528

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Salt Data: HCl