2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol

C13H23F3N4O — CID 107481553

IUPAC2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCCCNCc1c(C)nn(C)c1N(CCO)CC(F)(F)F
InChIInChI=1S/C13H23F3N4O/c1-4-5-17-8-11-10(2)18-19(3)12(11)20(6-7-21)9-13(14,15)16/h17,21H,4-9H2,1-3H3
InChIKeyAABWHTRVNGHZTI-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.59
Rot. Bonds8

About 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol

2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107481553) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107481553
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC Name2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCCCNCc1c(C)nn(C)c1N(CCO)CC(F)(F)F
InChIInChI=1S/C13H23F3N4O/c1-4-5-17-8-11-10(2)18-19(3)12(11)20(6-7-21)9-13(14,15)16/h17,21H,4-9H2,1-3H3
InChIKeyAABWHTRVNGHZTI-UHFFFAOYSA-N
XLogP1.59
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine
CID 51105307
[1-methyl-5-morpholino-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
CID 1485639
1-Butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea
CID 71907571
2-[3-[4-Methyl-5-(2-methylhydrazinyl)-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanol
CID 123345500
3-[5-Amino-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
CID 152009278
1,3-dimethyl-4-(methylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008674
1,3-dimethyl-4-(methylaminomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008876
4-(aminomethyl)-1,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008928
N-ethyl-1,3-dimethyl-4-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55009217
N-ethyl-4-(ethylaminomethyl)-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55009264
N-cyclopropyl-1,3-dimethyl-4-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55009267
[5-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]methanol
CID 55010533

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol (CID 107481553) is 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol is CCCNCc1c(C)nn(C)c1N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is AABWHTRVNGHZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O/c1-4-5-17-8-11-10(2)18-19(3)12(11)20(6-7-21)9-13(14,15)16/h17,21H,4-9H2,1-3H3.
What are the key properties of 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 308.35 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107481553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).