3-Methoxy-4-nitropyrazole - CAS 400755-41-1

Name: 3-Methoxy-4-nitropyrazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB024288
Product Name:	3-Methoxy-4-nitropyrazole
CAS:	400755-41-1
Synonyms:	5-methoxy-4-nitro-1H-pyrazole; 5-methoxy-4-nitro-1H-pyrazole

Technical Data

IUPAC Name:	5-methoxy-4-nitro-1H-pyrazole
Description:	3-Methoxy-4-nitropyrazole (CAS# 400755-41-1) is used as a reagent in the preparation of pyridine compounds which act as focal adhesion kinase inhibitors and therefore me be useful in treatment of diseases such as cancer in warm-blooded animals. 3-Methoxy-4-nitro-1H-pyrazole is also used as a reagent in the synthesis of purine derivatives which may act as inhibitors of mutant EGF receptors.
Molecular Weight:	143.10
Molecular Formula:	C4H5N3O3
Canonical SMILES:	COC1=C(C=NN1)[N+](=O)[O-]
InChI:	InChI=1S/C4H5N3O3/c1-10-4-3(7(8)9)2-5-6-4/h2H,1H3,(H,5,6)
InChI Key:	GLNYWXCDHONDOZ-UHFFFAOYSA-N
MDL:	MFCD03419421
LogP:	0.84970

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

Publication Number	Title	Priority Date
CN-111484482-A	Alkynyl pyrimidine or alkynyl pyridine compound, and composition and application thereof	20190129
WO-2020156283-A1	Alkynylpyrimidine or alkynylpyridine compound, and composition and application thereof	20190129
WO-2019166558-A1	Use of pyrazole propargyl ethers as nitrification inhibitors	20180228
WO-2019166560-A1	Use of n-functionalized alkoxy pyrazole compounds as nitrification inhibitors	20180228
AU-2019226359-A1	Use of N-functionalized alkoxy pyrazole compounds as nitrification inhibitors	20180228

Complexity:	134
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	143.03309103
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	143.03309103
Rotatable Bond Count:	1
Topological Polar Surface Area:	83.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3