3-[(4-Bromo-1h-pyrazol-1-yl)methyl]-4-methoxybenzoic acid - CAS 956786-66-6
Catalog: |
BB071254 |
Product Name: |
3-[(4-Bromo-1h-pyrazol-1-yl)methyl]-4-methoxybenzoic acid |
CAS: |
956786-66-6 |
Synonyms: |
3-[(4-bromo-1H-pyrazol-1-yl)methyl]-4-methoxybenzoic acid; 3-[(4-bromopyrazol-1-yl)methyl]-4-methoxybenzoic acid; 3-((4-Bromo-1H-pyrazol-1-yl)methyl)-4-methoxybenzoic acid |
IUPAC Name: | 3-[(4-bromopyrazol-1-yl)methyl]-4-methoxybenzoic acid |
Description: | 3-[(4-Bromo-1h-pyrazol-1-yl)methyl]-4-methoxybenzoic acid |
Molecular Weight: | 311.13 |
Molecular Formula: | C12H11BrN2O3 |
Canonical SMILES: | COC1=C(C=C(C=C1)C(=O)O)CN2C=C(C=N2)Br |
InChI: | InChI=1S/C12H11BrN2O3/c1-18-11-3-2-8(12(16)17)4-9(11)6-15-7-10(13)5-14-15/h2-5,7H,6H2,1H3,(H,16,17) |
InChI Key: | GEJSZHKSJGWWSQ-UHFFFAOYSA-N |
Complexity: | 303 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 309.9953 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 309.9953 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 64.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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