1-[(4-Cyanophenyl)methyl]-1h-pyrazole-4-carboxylic Acid - CAS 1155065-21-6
Catalog: |
BB070675 |
Product Name: |
1-[(4-Cyanophenyl)methyl]-1h-pyrazole-4-carboxylic Acid |
CAS: |
1155065-21-6 |
Synonyms: |
1-[(4-cyanophenyl)methyl]-1H-pyrazole-4-carboxylic acid; 1-[(4-cyanophenyl)methyl]pyrazole-4-carboxylic acid; 1-(4-Cyanobenzyl)-1H-pyrazole-4-carboxylic acid |
IUPAC Name: | 1-[(4-cyanophenyl)methyl]pyrazole-4-carboxylic acid |
Molecular Weight: | 227.22 |
Molecular Formula: | C12H9N3O2 |
Canonical SMILES: | C1=CC(=CC=C1CN2C=C(C=N2)C(=O)O)C#N |
InChI: | InChI=1S/C12H9N3O2/c13-5-9-1-3-10(4-2-9)7-15-8-11(6-14-15)12(16)17/h1-4,6,8H,7H2,(H,16,17) |
InChI Key: | FFYFIXSAVGPIBM-UHFFFAOYSA-N |
Complexity: | 328 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 227.069476538 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.069476538 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 78.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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