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(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid - CAS 890092-87-2

Catalog:	BB039323
Product Name:	(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
CAS:	890092-87-2
Synonyms:	2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid

Technical Data

Patents

Computed Properties

IUPAC Name:	2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid
Description:	(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid (CAS# 890092-87-2) is a useful research chemical.
Molecular Weight:	196.20
Molecular Formula:	C9H12N2O3
Canonical SMILES:	CC1=C(C(=NN1CC(=O)O)C)C(=O)C
InChI:	InChI=1S/C9H12N2O3/c1-5-9(7(3)12)6(2)11(10-5)4-8(13)14/h4H2,1-3H3,(H,13,14)
InChI Key:	SOAAGCCBFNEUKR-UHFFFAOYSA-N
Boiling Point:	374.7 °C at 760 mmHg
Purity:	95 %
Density:	1.27 g/cm³
MDL:	MFCD07186496
LogP:	0.78710

Publication Number	Title	Priority Date
EP-2558577-A1	Bi-functional complexes and methods for making and using such complexes	20100416
WO-2011127933-A1	Bi-functional complexes and methods for making and using such complexes	20100416

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Complexity:	254
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.08479225
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.08479225
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4