tert-butyl N-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]carbamate

• ChemBase ID: 237523
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: n1n(cc(C#CCNC(=O)OC(C)(C)C)c1)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC#Cc1cnn(c1)C
• InChI: InChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)13-7-5-6-10-8-14-15(4)9-10/h8-9H,7H2,1-4H3,(H,13,16)
• InChIKey: FFSHARXAZLGTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(1-methylpyrazol-4-yl)prop-2-yn-1-yl]carbamate
• Synonyms: tert-butyl N-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]carbamate

Database IDs

• MDL Number: MFCD22369972
• PubChem SID: 164293433
• PubChem CID: 71755950

CALCULATED PROPERTIES

• Acid pKa: 13.301354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4927896
• LogD (pH = 7.4): 1.4928149
• Log P: 1.4928157
• Molar Refractivity: 73.9397 cm^3
• Polarizability: 24.447523 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%