Dimethyl Pyrazole-3,5-dicarboxylate - CAS 4077-76-3

Catalog:	BB024664
Product Name:	Dimethyl Pyrazole-3,5-dicarboxylate
CAS:	4077-76-3
Synonyms:	1H-pyrazole-3,5-dicarboxylic acid dimethyl ester; dimethyl 1H-pyrazole-3,5-dicarboxylate

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Computed Properties

IUPAC Name:	dimethyl 1H-pyrazole-3,5-dicarboxylate
Description:	Dimethyl Pyrazole-3,5-dicarboxylate (CAS# 4077-76-3) is used in preparation of substituted Dihydropyrazolopyrazinecarboxamide derivatives as EP3 receptor antagonists useful for treating diseases.
Molecular Weight:	184.15
Molecular Formula:	C7H8N2O4
Canonical SMILES:	COC(=O)C1=CC(=NN1)C(=O)OC
InChI:	InChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9)
InChI Key:	SIPQVJNEQSWAOK-UHFFFAOYSA-N
MDL:	MFCD00975602
LogP:	-0.01710

Publication Number	Title	Priority Date
WO-2021181122-A1	Gpr52 modulator compounds	20200313
US-2021087180-A1	Modulators of STING (Stimulator of Interferon Genes)	20190925
WO-2021059136-A1	Polyheterocyclic modulators of sting (stimulator of interferon genes)	20190925
WO-2020018848-A1	Methods of culturing and/or expanding stem cells and/or lineage committed progenitor cells using amido compounds	20180719
TW-202012408-A	Substituted dihydropyrazolopyridine carboxamide derivatives	20180517

PMID	Publication Date	Title	Journal
21583977	20090430	Dimethyl 1-(4-cyano-benz-yl)-1H-pyrazole-3,5-dicarboxyl-ate	Acta crystallographica. Section E, Structure reports online

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.04840674
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	184.04840674
Rotatable Bond Count:	4
Topological Polar Surface Area:	81.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6