1-Ethyl-3-isopropyl-1H-pyrazole-5-carboxylic acid - CAS 956397-13-0
Catalog: |
BB041787 |
Product Name: |
1-Ethyl-3-isopropyl-1H-pyrazole-5-carboxylic acid |
CAS: |
956397-13-0 |
Synonyms: |
2-ethyl-5-propan-2-ylpyrazole-3-carboxylic acid |
IUPAC Name: | 2-ethyl-5-propan-2-ylpyrazole-3-carboxylic acid |
Description: | 1-Ethyl-3-isopropyl-1H-pyrazole-5-carboxylic acid (CAS# 956397-13-0) is a useful research chemical. |
Molecular Weight: | 182.22 |
Molecular Formula: | C9H14N2O2 |
Canonical SMILES: | CCN1C(=CC(=N1)C(C)C)C(=O)O |
InChI: | InChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13) |
InChI Key: | UXYCNMJKQFUIAB-UHFFFAOYSA-N |
Boiling Point: | 321 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.16 g/cm3 |
MDL: | MFCD08144084 |
LogP: | 1.72460 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-2300437-B1 | Benzpyrazol derivatives as inhibitors of pi3 kinases | 20080605 |
US-2011178063-A1 | Benzpyrazol derivatives as inhibitors of pi3 kinases | 20080605 |
US-8658635-B2 | Benzpyrazol derivatives as inhibitors of PI3 kinases | 20080605 |
Complexity: | 194 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.105527694 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.105527694 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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