5-Phenyl-1H-pyrazole-3-carbaldehyde - CAS 57204-65-6

Catalog:	BB029612
Product Name:	5-Phenyl-1H-pyrazole-3-carbaldehyde
CAS:	57204-65-6
Synonyms:	3-phenyl-1H-pyrazole-5-carboxaldehyde; 3-phenyl-1H-pyrazole-5-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	3-phenyl-1H-pyrazole-5-carbaldehyde
Description:	5-Phenyl-1H-pyrazole-3-carbaldehyde (CAS# 57204-65-6) is a useful research chemical.
Molecular Weight:	172.18
Molecular Formula:	C10H8N2O
Canonical SMILES:	C1=CC=C(C=C1)C2=NNC(=C2)C=O
InChI:	InChI=1S/C10H8N2O/c13-7-9-6-10(12-11-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
InChI Key:	AWABRMSZZMDOEI-UHFFFAOYSA-N
Boiling Point:	420.4 °C at 760 mmHg
Density:	1.248 g/cm³
LogP:	1.88920

Publication Number	Title	Priority Date
WO-2019123285-A1	Fused tricyclic pyrazolo-dihydropyrazinyl-pyridone compounds as antivirals	20171220
CN-111433210-A	Fused tricyclic pyrazolo-dihydropyrazinyl-pyridinone compounds as antiviral agents	20171220
EP-3728266-A1	Fused tricyclic pyrazolo-dihydropyrazinyl-pyridone compounds as antivirals	20171220
JP-2021507906-A	Fusion tricyclic pyrazolo-dihydropyrazinyl-pyridone compound as an antiviral agent	20171220
US-2018305354-A1	COMT Inhibiting Methods and Compositions	20151125

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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:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.063662883
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.063662883
Rotatable Bond Count:	2
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7