3-Nitro-1H-pyrazole-1-ethanol - CAS 956951-01-2

Catalog:	BB041808
Product Name:	3-Nitro-1H-pyrazole-1-ethanol
CAS:	956951-01-2
Synonyms:	2-(3-nitro-1-pyrazolyl)ethanol; 2-(3-nitropyrazol-1-yl)ethanol

Technical Data

Patents

Computed Properties

IUPAC Name:	2-(3-nitropyrazol-1-yl)ethanol
Description:	3-Nitro-1H-pyrazole-1-ethanol (CAS# 956951-01-2 ) is a useful research chemical.
Molecular Weight:	157.13
Molecular Formula:	C5H7N3O3
Canonical SMILES:	C1=CN(N=C1[N+](=O)[O-])CCO
InChI:	InChI=1S/C5H7N3O3/c9-4-3-7-2-1-5(6-7)8(10)11/h1-2,9H,3-4H2
InChI Key:	ZNXOQNWQSFRXTL-UHFFFAOYSA-N
Boiling Point:	343.5±22.0 °C (760 mmHg)
Density:	1.53±0.1 g/cm³ (20 °C, 760 mmH g)
MDL:	MFCD06804918
LogP:	0.30680

Publication Number	Title	Priority Date
US-2020017481-A1	Hydantoin containing deoxyuridine triphosphatase inhibitors	20161123
WO-2018098206-A1	Hydantoin containing deoxyuridine triphosphatase inhibitors	20161123
US-10858344-B2	Hydantoin containing deoxyuridine triphosphatase inhibitors	20161123
EP-3294742-A1	New 5,8-dimethyl-9-phenyl-5,8-dihydro-6h	20150513
EP-3294742-B1	New (5,8-dimethyl-9-phenyl-5,8-dihydro-6h-pyrazolo[3,4-h)quinazolin-2-yl)-(1h-pyrazol-5-yl)-amines and theri derivatives as igf-1r/1r inhibitors.	20150513

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Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.04874109
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	157.04874109
Rotatable Bond Count:	2
Topological Polar Surface Area:	83.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4