4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

• ChemBase ID: 42691
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: n1(c(=O)c(c([nH]1)C)CCCN1C(=O)c2c(C1=O)cccc2)C(=N)N
• Canonical SMILES: O=C1N(CCCc2c(C)[nH]n(c2=O)C(=N)N)C(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N5O3/c1-9-10(15(24)21(19-9)16(17)18)7-4-8-20-13(22)11-5-2-3-6-12(11)14(20)23/h2-3,5-6,19H,4,7-8H2,1H3,(H3,17,18)
• InChIKey: DCBHTZNHGFXRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide
• IUPAC Traditional name: 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-5-oxo-2H-pyrazole-1-carboximidamide
• Synonyms: 4-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propy l]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carbox; 4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

Database IDs

• MDL Number: MFCD05668924
• PubChem SID: 162047454
• PubChem CID: 2764551

CALCULATED PROPERTIES

• Acid pKa: 6.5211864
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3463121
• LogD (pH = 7.4): -0.49044496
• Log P: -0.10086102
• Molar Refractivity: 109.7354 cm^3
• Polarizability: 32.17848 Å^3
• Polar Surface Area: 119.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 237 °C; 236-237°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%