3-(4-methoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 42757
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)N
• InChI: InChI=1S/C10H11N3O/c1-14-8-4-2-7(3-5-8)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
• InChIKey: UPAGEJODHNVJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1H-pyrazol-5-amine; 5-(4-methoxyphenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2H-pyrazol-3-amine; 5-(4-methoxyphenyl)-1H-pyrazol-3-amine
• Synonyms: 3-Amino-5-(4-methoxyphenyl)pyrazole; 5-Amino-3-(4-methoxyphenyl)pyrazole; 3-(4-Methoxyphenyl)-1H-pyrazol-5-amine; 5-Amino-3-(4-methoxyphenyl)-1H-pyrazole; 3-(4-Methoxyphenyl)-1H-pyrazol-5-amine; 3-Amino-5-(4-methoxyphenyl)pyrazole; 5-Amino-3-(4-methoxyphenyl)-1H-pyrazole; 3-氨基-5-(4-甲氧苯基)吡唑; 5-氨基-3-(4-甲氧基苯基)-1H-吡唑

Database IDs

• CAS Number: 19541-95-8
• MDL Number: MFCD03093928; MFCD00462192
• PubChem SID: 24877550; 162047520
• PubChem CID: 2756469

CALCULATED PROPERTIES

• Acid pKa: 14.347526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.40764
• LogD (pH = 7.4): 1.4131289
• Log P: 1.4131993
• Molar Refractivity: 54.9265 cm^3
• Polarizability: 21.741764 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C(lit.); 141-143°C; 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >97%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11N3O

DETAILS

Sigma Aldrich - 535370

Packaging
1 g in glass bottle