1-benzyl-1H-pyrazol-3-amine

HCID 1508616CAS 21377-09-3

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccn(Cc2ccccc2)n1
InChIKey: VSUXHXCLAWFAJR-UHFFFAOYSA-N
Molecular formula: C10H11N3
Average molar mass: 173.21 g/mol
Monoisotopic mass: 173.09529736

Names & identifiers

Preferred name: 1-benzyl-1H-pyrazol-3-amine
IUPAC: 1-benzylpyrazol-3-amine
English name: 1-Benzyl-1H-pyrazol-3-ylamine
Molecular formula: C10H11N3
Molecular weight: 173.21

Names & synonyms

1-benzyl-1H-pyrazol-3-amine21377-09-3DTXSID10363658RefChem:227916DTXCID50314705814-832-41-benzylpyrazol-3-amine1-Benzyl-1H-pyrazol-3-ylamineMFCD034225171-benzylpyrazole-3-ylamine1H-Pyrazol-3-amine, 1-(phenylmethyl)-3-amino-1-benzylpyrazole

Show more names

AKOS B014376ART-CHEM-BB B0143761-Benzyl-3-amino pyrazole1-Benzyl-1H-pyrazole-3-amide1-benzyl-1H-pyrazole-3-amine

1-benzyl-3-amino-pyrazoleOprea1_661106MLS000729232SCHEMBL634581CHEMBL14994161-benzyl-1H-pyrazole-3-ylamineTQP1398VSUXHXCLAWFAJR-UHFFFAOYSA-N

Database identifiers

CAS: 21377-09-3
PubChem CID: 1508616
DTXSID: DTXSID10363658
ChEMBL: CHEMBL1499416
EC Number: 814-832-4

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 43.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 40 · 40-45 °C
Boiling point: 130 °C · 130 °C(Press: 0.25 Torr)
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 3.99 · 3.99±0.10(Predicted)
form: solid
Appearance: Light yellow to green yellow Solid
InChI: 1S/C10H11N3/c11-10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,11,12)
InChIKey: VSUXHXCLAWFAJR-UHFFFAOYSA-N
SMILES: NC1=NN(CC2=CC=CC=C2)C=C1
UNSPSC Code: 12352116 · 12352116
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H336-H412-H227
Precautionary statements: 501 · P501-P261-P273-P210-P271-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H336-H412-H227
Precautionary statements: P501-P261-P273-P210-P271-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405