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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 21501Generated: October 23, 2026

5-Nitroindazole

5-NITRO-1H-INDAZOLE · 3-(METHYLAMINO)-1-PHENYLPROPAN-1-OL · N-METHYL-3-HYDROXY-3-PHENYL PROPYLAMINE · 3-METHYLAMINO-1-PHENYLPROPANOL · 5-Nitroindazol · 5-NITROINDAZOLE · 5-Nitroindazoles · 5-nitro-1h-indazol

https://huagongshe.com/en/chemical/21501

5-Nitroindazole molecular structure

Identifiers & Physical Properties

CAS No.5401-94-5
Molecular formulaC7H5N3O2
Average molar mass163.13 g/mol
Monoisotopic mass163.0381764 g/mol
SMILESO=[N+]([O-])c1ccc2[nH]ncc2c1
InChIKeyWSGURAYTCUVDQL-UHFFFAOYSA-N
PubChem CID21501
ChEMBLCHEMBL165372
EC No.226-451-5
DTXSIDDTXSID5049316

Chemical & Physical Properties

XLogP2
Topological polar surface area74.5
Hydrogen bond donors1
Hydrogen bond acceptors3
Rotatable bonds0
Heavy atoms12
Formal charge0
Complexity192
Chemical classesNitrogen Compounds -> Other Nitrogen Rings
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Solubility14.2 [ug/mL] (The mean of the results at pH 7.4)
Vapor pressure0.0000128 [mmHg]
Physical DescriptionYellow odorless powder[Eastman Kodak MSDS]
Melting point207 °C
Boiling point383.3±15.0 °C(Predicted)
Density1.525±0.06 g/cm3(Predicted)
Storage conditionsSealed in dry,Room Temperature
pKa (acidity coefficient)11.71±0.40(Predicted)
Physical statepowder to crystal
ColorWhite to Light red to Green
BRN7936
InChIInChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
InChIKeyWSGURAYTCUVDQL-UHFFFAOYSA-N
SMILESN1C2=C(C=C([N+]([O-])=O)C=C2)C=N1
CAS DataBase Reference5401-94-5(CAS DataBase Reference)
FDA UNII235Y7P37ZD
EPA Substance Registry System5-Nitroindazole (5401-94-5)
GHS pictogramGHS08,GHS07
Signal wordWarning
GHS hazard statementsH302-H315-H319-H335-H341
GHS precautionary statementsP261-P305+P351+P338-P201-P280-P405-P501a
Hazard symbolsXn,Xi
Risk statements (R)22-36/37/38-68-36-20/21/22
Safety statements (S)26-36/37/39
Water hazard class (WGK)2
RTECS numberNK7962000
Hazard NoteIrritant
TSCA inventory statusTSCA listed
Customs code29339990

Safety & Regulations

GHS classificationThis chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.WarningH302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatory informationChemical: 1H-Indazole, 5-nitro-1H-Indazole, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards summaryMay cause transient irritationNOAEL for 12-day oral study of rats = 81 mg/kg/day[Eastman Kodak MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (88%)
Water hazard class (WGK)2
TSCA inventory statusTSCA listed
RTECS numberNK7962000
Customs code29339990
Risk statements (R)22-36/37/38-68-36-20/21/22
Signal wordWarning
GHS pictogramGHS08,GHS07
Hazard symbolsXn,Xi
hazard_noteIrritant
Safety statements (S)26-36/37/39
GHS hazard statementsH302-H315-H319-H335-H341
GHS precautionary statementsP261-P305+P351+P338-P201-P280-P405-P501a

Applications & Uses

Uses

5-Nitroindazole inhibits citrulline formation by Ca2+-calmodulin (CaM)-dependent nitric oxide synthase from bovine brain. Nitration of 5-nitroindazole with nitric acid and acetic anhydride yields 3,5-dintroindazole and 2,5-dinitroindazole.