1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid - CAS 142818-03-9
Catalog: |
BB009448 |
Product Name: |
1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
CAS: |
142818-03-9 |
Synonyms: |
1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
IUPAC Name: | 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
Description: | 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS# 142818-03-9) is a useful research chemical. |
Molecular Weight: | 301.18 |
Molecular Formula: | C11H6F3N3O4 |
Canonical SMILES: | C1=CC(=CC=C1N2C(=C(C=N2)C(=O)O)C(F)(F)F)[N+](=O)[O-] |
InChI: | InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19) |
InChI Key: | FGHNILTUXGDLKS-UHFFFAOYSA-N |
Melting Point: | 202-204 °C |
Purity: | 95 % |
Appearance: | White to tan solid |
MDL: | MFCD00173867 |
LogP: | 3.02070 |
GHS Hazard Statement: | H302 (90.7%): 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 |
CA-2465207-C | Pyrazole-amides and -sulfonamides | 20011101 |
EP-1451160-A2 | Pyrazole-amides and-sulfonamides | 20011101 |
EP-1451160-B1 | Pyrazole-amides for use in the treatment of pain | 20011101 |
TW-I243164-B | Acylated indanyl amines and their use as pharmaceuticals | 20010213 |
US-2003055093-A1 | Acylated indanyl amines and their use as pharmaceuticals | 20010213 |
Complexity: | 418 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 301.03104017 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 301.03104017 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 101 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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