4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

HCID 3338044CAS 139756-02-8

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Grundinformationen

Standard-SMILES: CCCc1nn(C)c(C(N)=O)c1N
InChIKey: PZMXDLWWQHYXGY-UHFFFAOYSA-N
Summenformel: C8H14N4O
Durchschnittliche Molmasse: 182,22 g/mol
Monoisotopische Masse: 182,11676107

Überblick

4-amino-1-methyl-3-propylpyrazole-5-carboxamide is a multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil. It is a member of pyrazoles and a monocarboxylic acid amide.

Namen und Bezeichner

Bevorzugter Name: 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
IUPAC: 4-amino-1-methyl-3-propylpyrazole-5-carboxamide
Englischer Name: 4-Amino-1-methyl-3-propyl-5-pyrazolecarboxamide
Summenformel: C8H14N4O
Molmasse: 182.22

Namen und Synonyme

139756-02-84-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamideDTXSID10391592RefChem:517482DTXCID603424534-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide4-Amino-1-methyl-3-n-propyl-5-pyrazolecarboxamide1H-Pyrazole-5-carboxamide, 4-amino-1-methyl-3-propyl-19756-62-8MFCD029276824-amino-1-methyl-3-propylpyrazole-5-carboxamide4-amino-2-methyl-5-propylpyrazole-3-carboxamide

Weitere Namen anzeigen

4-AMINO-1-METHYL-3-N-PROPYL PYRAZOLE-5-CARBOXAMIDEAILDE-006-3-n-propyL5-pyrazolecarboxamideSildenafil Impurity IV-31H-Pyrazole-5-carboxamide,4-am4-Amino-1-methyl-3-propyl-1H-pyrazo

4-Amino-1-methyl-3-propylpyrazole-5-formylamineSildenafil Amino Amide Impurity4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide3-n-propyl-4-amino-5-carboxamido-N-methylpyrazole4-AMINO-1-METHYL-3-PROPYL-5-PYRAZOLECARBOXAMIDESildenafil Impurity 3EN300-17249334-amino-2-methyl-5-propyl-pyrazole-3-carboxamide

Datenbank-Bezeichner

CAS: 139756-02-8
PubChem CID: 3338044
DTXSID: DTXSID10391592
ChEBI: CHEBI:59006
EC Number: 604-160-8
Nikkaji: J1.255.457E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 86,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 197

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-101 °C(lit.)
Siedepunkt: 325.9 · 325.9±42.0 °C(Predicted)
Dichte: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform, Ethyl Acetate, Methanol
Aggregatzustand: Solid
pka: 15.3 · 15.30±0.50(Predicted)
Farbe: Off-White to Pale Beige
InChI: InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)
InChIKey: PZMXDLWWQHYXGY-UHFFFAOYSA-N
SMILES: N1(C)C(C(N)=O)=C(N)C(CCC)=N1
CAS Datenbank: 139756 · 139756-02-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 2933.19.4300
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

BeschreibungDas 4-Amino-1-methyl-3-propyl-1H-pyrazol-5-carbonsäureamid bildet farblose, wasserlösliche Kristalle. Die Lösung in Essigsäureethylester wird zur Herstellung des Medikaments Sildenafil verwendet.

VerwendenA potent hypolipidemic agent. A possible inhibitor of phosphodiesterase 1