3-ethyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 70792
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(cc1N)CC)c1ccccc1
• Canonical SMILES: CCc1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-2-9-8-11(12)14(13-9)10-6-4-3-5-7-10/h3-8H,2,12H2,1H3
• InChIKey: VDDXDDOVXQJPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-2-phenylpyrazol-3-amine
• Synonyms: 3-Ethyl-1-phenyl-1H-pyrazol-5-amine; 5-ETHYL-2-PHENYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 1017781-37-1
• MDL Number: MFCD02255835
• PubChem SID: 162036502
• PubChem CID: 20297795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1420443
• LogD (pH = 7.4): 2.1512172
• Log P: 2.1513355
• Molar Refractivity: 57.5918 cm^3
• Polarizability: 22.16549 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%