(1E)-1-{[1-(propan-2-yl)-1H-pyrazol-5-yl]imino}-1H-isoindol-3-amine

• ChemBase ID: 235449
• Molecular Formular: C14H15N5
• Molecular Mass: 253.3024
• Monoisotopic Mass: 253.13274551
• SMILES: C\1(=N\c2n(ncc2)C(C)C)/N=C(c2c1cccc2)N
• Canonical SMILES: CC(n1nccc1/N=C\1/N=C(c2c1cccc2)N)C
• InChI: InChI=1S/C14H15N5/c1-9(2)19-12(7-8-16-19)17-14-11-6-4-3-5-10(11)13(15)18-14/h3-9H,1-2H3,(H2,15,17,18)
• InChIKey: ZKTXPQQBUQOAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-{[1-(propan-2-yl)-1H-pyrazol-5-yl]imino}-1H-isoindol-3-amine
• IUPAC Traditional name: (3E)-3-[(2-isopropylpyrazol-3-yl)imino]isoindol-1-amine
• Synonyms: (1E)-1-[(1-isopropyl-1H-pyrazol-5-yl)imino]-1H-isoindol-3-amine

Database IDs

• MDL Number: MFCD06358057
• PubChem SID: 164291359
• PubChem CID: 6916632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92944443
• LogD (pH = 7.4): 1.7909123
• Log P: 1.8297405
• Molar Refractivity: 87.5637 cm^3
• Polarizability: 27.669556 Å^3
• Polar Surface Area: 68.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%