5-amino-3-(methylthio)-1H-pyrazole-4-carboxamide

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Basic information

CAS: 90914-35-5
Standard SMILES: CSc1n[nH]c(N)c1C(N)=O
InChIKey: MBHLPIXKNRKHEE-UHFFFAOYSA-N
Molecular formula: C5H8N4OS
Average molar mass: 172.21 g/mol
Monoisotopic mass: 172.04188206

Names & identifiers

Preferred name: 5-amino-3-(methylthio)-1H-pyrazole-4-carboxamide
IUPAC: 5-amino-3-methylsulfanyl-1H-pyrazole-4-carboxamide
English name: 5-Amino-3-(methylthio)-1H-pyrazole-4-carboxamide
Molecular formula: C5H8N4OS
Molecular weight: 172.21

Names & synonyms

90914-35-55-amino-3-(methylthio)-1H-pyrazole-4-carboxamideDTXSID90321115RefChem:301010DTXCID102722365-AMINO-3-(METHYLTHIO)-4-PYRAZOLECARBOXAMIDE5-amino-3-methylsulfanyl-1H-pyrazole-4-carboxamideMFCD011082055-AMINO-3-(METHYLSULFANYL)-1H-PYRAZOLE-4-CARBOXAMIDE1H-Pyrazole-4-carboxamide, 3-amino-5-(methylthio)-NSC370396SCHEMBL3749392

Show more names

3-(Methylthio)-5-amino-1H-pyrazole-4-carboxamide

MBHLPIXKNRKHEE-UHFFFAOYSA-NAKOS004903222AKOS028109156AB08280NSC-370396AC-25582AS-31311SY020184

Database identifiers

CAS: 90914-35-5
PubChem CID: 340240
DTXSID: DTXSID90321115
Nikkaji: J322.644A

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 123 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 176 °C · 176 °C(Solv: methanol (67-56-1))
Boiling point: 426.5 · 426.5±45.0 °C(Predicted)
Density: 1.52 · 1.52±0.1 g/cm3(Predicted)
pka: 12.06 · 12.06±0.50(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Upstream raw materials

3-Amino-5-(methylthio)pyrazole-4-carbonitrile

Downstream products

1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3-(methylthio)-

Related reactions

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New reaction record

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Compound notes

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