methyl 6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase ID: 38042
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: c1(nn2c(c1)ncc(c2)CCCl)C(=O)OC
• Canonical SMILES: ClCCc1cnc2n(c1)nc(c2)C(=O)OC
• InChI: InChI=1S/C10H10ClN3O2/c1-16-10(15)8-4-9-12-5-7(2-3-11)6-14(9)13-8/h4-6H,2-3H2,1H3
• InChIKey: UBPOADLMYHAAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• Synonyms: Methyl 6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD12028415
• PubChem SID: 161001349
• PubChem CID: 25220807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7182031
• LogD (pH = 7.4): 1.7182032
• Log P: 1.7182032
• Molar Refractivity: 70.0488 cm^3
• Polarizability: 22.349613 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false