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294874-70-7 | 1H-Pyrazole-4-carboxylic acid, 3-methyl-5-(2-oxopropyl)-1-phenyl-
CAS No: 294874-70-7 Catalog No: AG002YJW MDL No:
Product Description
Catalog Number:
AG002YJW
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-methyl-5-(2-oxopropyl)-1-phenyl-
CAS Number:
294874-70-7
Molecular Formula:
C14H14N2O3
Molecular Weight:
258.2726
IUPAC Name:
3-methyl-5-(2-oxopropyl)-1-phenylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C14H14N2O3/c1-9(17)8-12-13(14(18)19)10(2)15-16(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,18,19)
InChI Key:
JVYLAXJJWDRRNW-UHFFFAOYSA-N
SMILES:
CC(=O)Cc1n(nc(c1C(=O)O)C)c1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.277g/mol
Monoisotopic Mass:
258.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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