| CAS Number | 89967-38-4 |
| Catalog Number | AG01B5KT(AGN-PC-00L6EC) |
| Chemical Name | 5-Pentyl-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 5-pentyl-1H-pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C9H14N2O2/c1-2-3-4-5-7-6-8(9(12)13)11-10-7/h6H,2-5H2,1H3,(H,10,11)(H,12,13) |
| InChI Key | ZHDMNUKZNCXRJD-UHFFFAOYSA-N |
| MDL Number | MFCD22195314 |
| Molecular Formula | C9H14N2O2 |
| Molecular Weight | 182.2197 |
| SMILES | CCCCCC1NN=C(C(O)=O)C=1 |
| Synonyms | 5-pentyl-1H-pyrazole-3-carboxylic acid,
89967-38-4,
CHEMBL247921,
1H-Pyrazole-3-carboxylic acid, 5-pentyl-,
5-n-pentyl-1H-pyrazole-3-carboxylic acid,
ACMC-20ls9l,
SCHEMBL4790447,
CTK2I8168,
DTXSID30522563,
5-butylpyrazole-3-carboxylic acid,
BDBM50216551,
ZINC28824279,
AKOS022641136,
3-pentyl-1H-pyrazole-5-carboxylic acid,
Z2517219364,
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| Complexity | 173 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.223g/mol |
| Monoisotopic Mass | 182.106g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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