3-Amino-5-(3-(methylamino)propyl)-1H-pyrazole-4-carbonitrile
Basic information
- CAS
113513-30-7- Standard SMILES
CNCCCc1[nH]nc(N)c1C#N- InChIKey
FJYUWIMEBHUCPT-UHFFFAOYSA-N- Molecular formula
- C8H13N5
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.11709544
Overview
3-amino-5-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile is an aralkylamine.
Names & identifiers
- Preferred name
- 3-Amino-5-(3-(methylamino)propyl)-1H-pyrazole-4-carbonitrile
- IUPAC
- 3-amino-5-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile
- English name
- 5-Amino-3-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile
- Molecular formula
- C8H13N5
- Molecular weight
- 179.22
Names & synonyms
113513-30-73-amino-5-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile3-Amino-5-(3-(methylamino)propyl)-1H-pyrazole-4-carbonitrileRefChem:2765145-amino-3-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile1H-Pyrazole-4-carbonitrile, 3-amino-5-[3-(methylamino)propyl]-MLS000060712CHEMBL1345280CHEBI:116922DTXSID301184181HMS2188B14MFCD05263126
Show more names
AKOS008967110SMR000066400EN300-08532G23432Q27203337Z569687643-amino-5-(3-methylamino-propyl)-2H-pyrazole-4-carbonitrile
Database identifiers
- CAS
113513-30-7- PubChem CID
- 2113258
- DTXSID
DTXSID301184181- ChEMBL
CHEMBL1345280- ChEBI
CHEBI:116922- EC Number
- 155-231-0
- Nikkaji
- J433.130C
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Boiling point
- 438.5 · 438.5±45.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 12.2 · 12.20±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- 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.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: 3-amino-5-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile is an aralkylamine.
Suppliers
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Related reactions
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Compound notes
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