1-methyl-5-(morpholin-4-yl)-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 267557
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: c1(c(n(nc1C(C)C)C)N1CCOCC1)C=O
• Canonical SMILES: O=Cc1c(nn(c1N1CCOCC1)C)C(C)C
• InChI: InChI=1S/C12H19N3O2/c1-9(2)11-10(8-16)12(14(3)13-11)15-4-6-17-7-5-15/h8-9H,4-7H2,1-3H3
• InChIKey: LMVVEHDNKSMPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(morpholin-4-yl)-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-isopropyl-1-methyl-5-(morpholin-4-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-methyl-5-(morpholin-4-yl)-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD17480353
• PubChem SID: 164323467
• PubChem CID: 50986547

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4644178
• LogD (pH = 7.4): 1.467298
• Log P: 1.467335
• Molar Refractivity: 78.0947 cm^3
• Polarizability: 24.733028 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%