4-Bromopyrazole-3-carbaldehyde - CAS 287917-97-9

Catalog:	BB019947
Product Name:	4-Bromopyrazole-3-carbaldehyde
CAS:	287917-97-9
Synonyms:	4-bromo-1H-pyrazole-5-carboxaldehyde; 4-bromo-1H-pyrazole-5-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-1H-pyrazole-5-carbaldehyde
Description:	4-Bromopyrazole-3-carbaldehyde (CAS# 287917-97-9) is a reagent in the design of highly potent tetrahydropyrazolo[1,5-a]pyrazines as ATR inhibitors.
Molecular Weight:	174.98
Molecular Formula:	C4H3BrN2O
Canonical SMILES:	C1=NNC(=C1Br)C=O
InChI:	InChI=1S/C4H3BrN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)
InChI Key:	UWGFONONBAIDAF-UHFFFAOYSA-N
Boiling Point:	338.3 °C at 760 mmHg
Density:	1.969 g/cm³
LogP:	0.98470

Publication Number	Title	Priority Date
CN-106749268-B	Heteroaromatic compounds and their use in medicine	20151124
EP-3224258-A1	4,5,6,7-tetrahydro-1 h-pyrazolo[4,3-c]pyridin-3-amine compounds as cbp and/or ep300 inhibitors	20141127
EP-3224258-B1	4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-amine compounds as cbp and/or ep300 inhibitors	20141127
EP-3632915-A1	4,5,6,7-tetrahydro-1 h-pyrazolo[4,3-c]pyridin-3-amine compounds as cbp and/or ep300 inhibitors	20141127
JP-2017537100-A	4,5,6,7-Tetrahydro-1H-pyrazolo [4,3-C] pyridin-3-amine compounds as CBP and / or EP300 inhibitors	20141127

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	98
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.94288
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	173.94288
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7