1-[(3-methylthiophen-2-yl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 17506
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: c1(Cn2c(ccn2)N)c(ccs1)C
• Canonical SMILES: Nc1ccnn1Cc1sccc1C
• InChI: InChI=1S/C9H11N3S/c1-7-3-5-13-8(7)6-12-9(10)2-4-11-12/h2-5H,6,10H2,1H3
• InChIKey: HGJOWZGJGPNKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylthiophen-2-yl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(3-methylthiophen-2-yl)methyl]pyrazol-3-amine
• Synonyms: 2-(3-Methyl-thiophen-2-ylmethyl)-2H-pyrazol-3-ylamine; 1-[(3-methylthien-2-yl)methyl]-1H-pyrazol-5-amine

Database IDs

• CAS Number: 956387-06-7
• MDL Number: MFCD06373474
• PubChem SID: 160980813
• PubChem CID: 2535078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8089092
• LogD (pH = 7.4): 1.8122046
• Log P: 1.8122468
• Molar Refractivity: 65.4588 cm^3
• Polarizability: 20.042553 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.335

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%