2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol

C14H26F2N4O — CID 107481372

IUPAC2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol
SMILESCc1nn(C)c(N(CCO)CC(F)F)c1CNC(C)(C)C
InChIInChI=1S/C14H26F2N4O/c1-10-11(8-17-14(2,3)4)13(19(5)18-10)20(6-7-21)9-12(15)16/h12,17,21H,6-9H2,1-5H3
InChIKeyXUHBXFGAUCKASU-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.68
Rot. Bonds7

About 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol

2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107481372) has the molecular formula C14H26F2N4O and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol
PubChem CID107481372
Molecular FormulaC14H26F2N4O
Molecular Weight304.39 g/mol
Exact Mass304.21
IUPAC Name2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol
SMILESCc1nn(C)c(N(CCO)CC(F)F)c1CNC(C)(C)C
InChIInChI=1S/C14H26F2N4O/c1-10-11(8-17-14(2,3)4)13(19(5)18-10)20(6-7-21)9-12(15)16/h12,17,21H,6-9H2,1-5H3
InChIKeyXUHBXFGAUCKASU-UHFFFAOYSA-N
XLogP1.68
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol (CID 107481372) is 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol is Cc1nn(C)c(N(CCO)CC(F)F)c1CNC(C)(C)C.
What is the InChIKey of 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is XUHBXFGAUCKASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N4O/c1-10-11(8-17-14(2,3)4)13(19(5)18-10)20(6-7-21)9-12(15)16/h12,17,21H,6-9H2,1-5H3.
What are the key properties of 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol?
2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 304.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107481372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).