Methyl 2-(3-pyrazolyl)acetate - CAS 878678-79-6

Catalog:	BB038663
Product Name:	Methyl 2-(3-pyrazolyl)acetate
CAS:	878678-79-6
Synonyms:	2-(1H-pyrazol-5-yl)acetic acid methyl ester; methyl 2-(1H-pyrazol-5-yl)acetate

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Computed Properties

IUPAC Name:	methyl 2-(1H-pyrazol-5-yl)acetate
Description:	Methyl 2-(3-pyrazolyl)acetate (CAS# 878678-79-6) is a useful research chemical.
Molecular Weight:	140.14
Molecular Formula:	C6H8N2O2
Canonical SMILES:	COC(=O)CC1=CC=NN1
InChI:	InChI=1S/C6H8N2O2/c1-10-6(9)4-5-2-3-7-8-5/h2-3H,4H2,1H3,(H,7,8)
InChI Key:	PBWIWDDODPODHV-UHFFFAOYSA-N
LogP:	0.00000

Publication Number	Title	Priority Date
AU-2017335222-A1	Heterocyclic compounds and their use in preventing or treating bacterial infections	20160930
AU-2017335222-A2	Heterocyclic compounds and their use in preventing or treating bacterial infections	20160930
EP-3519411-A1	Heterocyclic compounds and their use in preventing or treating bacterial infections	20160930
JP-2019530690-A	Heterocyclic compounds and their use in the prevention or treatment of bacterial infections	20160930
US-2019224210-A1	Heterocyclic compounds and their use in preventing or treating bacterial infections	20160930

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]
Chloranilic acid
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride

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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

Complexity:	127
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.058577502
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	140.058577502
Rotatable Bond Count:	3
Topological Polar Surface Area:	55 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0