3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride

C12H26ClN5O — CID 22392220

IUPAC3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride
SMILESCc1nn(C)c(NCCC[N+](C)(C)CCO)c1N.[Cl-]
InChIInChI=1S/C12H26N5O.ClH/c1-10-11(13)12(16(2)15-10)14-6-5-7-17(3,4)8-9-18;/h14,18H,5-9,13H2,1-4H3;1H/q+1;/p-1
InChIKeyXGYIPYAEPGFNDQ-UHFFFAOYSA-M
MW291.83 g/mol
LogP-2.81
Rot. Bonds7

About 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride

3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride (PubChem CID 22392220) has the molecular formula C12H26ClN5O and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride.

Molecular Properties

Compound Name3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride
PubChem CID22392220
Molecular FormulaC12H26ClN5O
Molecular Weight291.83 g/mol
Exact Mass291.18
IUPAC Name3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride
SMILESCc1nn(C)c(NCCC[N+](C)(C)CCO)c1N.[Cl-]
InChIInChI=1S/C12H26N5O.ClH/c1-10-11(13)12(16(2)15-10)14-6-5-7-17(3,4)8-9-18;/h14,18H,5-9,13H2,1-4H3;1H/q+1;/p-1
InChIKeyXGYIPYAEPGFNDQ-UHFFFAOYSA-M
XLogP-2.81
TPSA76.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 5-2.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]pentan-1-ol
CID 107316439
1,3-dimethyl-5-N-(3-methylsulfanylpropyl)pyrazole-4,5-diamine
CID 63982907
1,3-dimethyl-5-N-(3-pyrrolidin-1-ylpropyl)pyrazole-4,5-diamine
CID 55140744
1,3-dimethyl-5-N-[2-(2-methylprop-2-enoxy)ethyl]pyrazole-4,5-diamine
CID 114465361
1,3-dimethyl-5-N-(2-pyridin-2-ylethyl)pyrazole-4,5-diamine
CID 43554009
1,3-dimethyl-5-N-[2-(2-methylphenyl)ethyl]pyrazole-4,5-diamine
CID 79762588
ethyl 2-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]acetate
CID 60812243
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanamide
CID 106095591
5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 106842244
5-N-(2-ethyl-2-methylsulfanylbutyl)-1,3-dimethylpyrazole-4,5-diamine
CID 114115588
5-N-[2-(2-fluorophenyl)ethyl]-1,3-dimethylpyrazole-4,5-diamine
CID 43554049

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride?
The IUPAC name of 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride (CID 22392220) is 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride.
What is the SMILES notation for 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride?
The canonical SMILES for 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride is Cc1nn(C)c(NCCC[N+](C)(C)CCO)c1N.[Cl-].
What is the InChIKey of 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride?
The InChIKey is XGYIPYAEPGFNDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N5O.ClH/c1-10-11(13)12(16(2)15-10)14-6-5-7-17(3,4)8-9-18;/h14,18H,5-9,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride?
3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride has a molecular weight of 291.83 g/mol, XLogP of -2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]propyl-(2-hydroxyethyl)-dimethylazanium chloride is sourced from PubChem (CID 22392220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).