1-Isopropyl-3-methyl-1H-pyrazol-5-amine

HCID 121018CAS 1124-16-9

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(N)n(C(C)C)n1
InChIKey: OCSWHADWFJTNAZ-UHFFFAOYSA-N
Molecular formula: C7H13N3
Average molar mass: 139.2 g/mol
Monoisotopic mass: 139.11094742

Names & identifiers

Preferred name: 1-Isopropyl-3-methyl-1H-pyrazol-5-amine
IUPAC: 5-methyl-2-propan-2-ylpyrazol-3-amine
English name: 2-Isopropyl-5-methyl-2 H-pyrazol-3-ylamine
Molecular formula: C7H13N3
Molecular weight: 139.2

Names & synonyms

1-isopropyl-3-methyl-1h-pyrazol-5-amine3-methyl-1-(1-methylethyl)-1H-pyrazol-5-amineRefChem:433370689-028-81124-16-95-Amino-1-isopropyl-3-methylpyrazole2-Isopropyl-5-methyl-2H-pyrazol-3-ylamine5-methyl-2-propan-2-ylpyrazol-3-amineBRN 06073651H-Pyrazol-5-amine, 3-methyl-1-(1-methylethyl)-MFCD005145205-Methyl-2-isopropyl-2H-pyrazol-3-ylamine

Show more names

AKOS B024297ALINDA 103199CHEMBRDG-BB 4013082ART-CHEM-BB B024297TIMTEC-BB SBB0096621-Isopropyl-3-methyl-5-pyrazolamine2-isopropyl-5-methyl-3-pyrazolamine1-Isopropyl-3-methyl-5-aminopyrazole

3-methyl-1-(propan-2-yl)-1H-pyrazol-5-amineSCHEMBL691317DTXSID50920749F2169-09672-isopropyl-5-methyl-pyrazol-3-amineSY0231272-isopropyl-5-methyl-2 h-pyrazol-3-ylamine1-Isopropyl-3-methyl-1H-pyrazol-5-amine, AldrichCPR

Database identifiers

CAS: 1124-16-9
PubChem CID: 121018
DTXSID: DTXSID50920749
EC Number: 689-028-8

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 43.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 113

Physicochemical properties

Melting point: 110 · 110-112℃
Boiling point: 245.4 · 245.4±20.0 °C(Predicted)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
RTECS: 5778000 · UQ5778000
storage temp.: 2 · 2-8°C(protect from light)
form: Solid
pka: 4.68 · 4.68±0.10(Predicted)
Appearance: Off-white to yellow Solid
InChI: 1S/C7H13N3/c1-5(2)10-7(8)4-6(3)9-10/h4-5H,8H2,1-3H3
InChIKey: OCSWHADWFJTNAZ-UHFFFAOYSA-N
SMILES: CC(C)n1nc(C)cc1N
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xi,T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Safety data

ridadr: UN 2811 6.1 / PGIII
hs_code: 2933199090
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310