4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazol-5-amine
Basic information
- CAS
347840-95-3- Standard SMILES
COc1ccc(-c2c(N)n[nH]c2C)cc1OC- InChIKey
XHRZFDDZHQRHFP-UHFFFAOYSA-N- Molecular formula
- C12H15N3O2
- Average molar mass
- 233.27 g/mol
- Monoisotopic mass
- 233.11642673
Overview
4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazol-5-amine is a member of pyrazoles and a ring assembly.
Names & identifiers
- Preferred name
- 4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazol-5-amine
- IUPAC
- 4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-amine
- English name
- 4-(3,4-Dimethoxy-phenyl)-5-methyl-2 H-pyrazol-3-ylamine
- Molecular formula
- C12H15N3O2
- Molecular weight
- 233.27
Names & synonyms
4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazol-5-amine347840-95-3RefChem:512865800-224-64-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-amine4-(3,4-Dimethoxy-phenyl)-5-methyl-2H-pyrazol-3-ylamineMFCD004392664-(3,4-dimethoxy-phenyl)-5-methyl-2 h-pyrazol-3-ylamine4-(3,4-dimethoxyphenyl)-3-methylpyrazole-5-ylamineMaybridge3_003396Oprea1_610222MLS000708917
Show more names
ST062982EU-0009687IDI1_014783BAS 06804253SMR000289684ZINC00045336ASISCHEM D08261SR-01000640562-1
SCHEMBL4863136CHEMBL1337899CHEBI:192652XHRZFDDZHQRHFP-UHFFFAOYSA-NHMS1440K08HMS2604H08ALBB-006963CCG-51252
Database identifiers
- CAS
347840-95-3- PubChem CID
- 680670
- ChEMBL
CHEMBL1337899
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 252
Experimental & physicochemical properties
LogP1.33
Physicochemical properties
- Boiling point
- 411 · 411.0±45.0 °C(Predicted)
- Density
- 1.209 · 1.209±0.06 g/cm3(Predicted)
- pka
- 15.85 · 15.85±0.50(Predicted)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H226
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Additional notes
DefinitionChEBI: 4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazol-5-amine is a ring assembly and a member of pyrazoles.
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Related reactions
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Compound notes
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