2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid

C16H25F3N6O3 — CID 155956098

IUPAC2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN(CCO)Cc2cc(CN)nn2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N6O.C2HF3O2/c1-3-20-10-12(8-16-20)9-19(4-5-21)11-14-6-13(7-15)17-18(14)2;3-2(4,5)1(6)7/h6,8,10,21H,3-5,7,9,11,15H2,1-2H3;(H,6,7)
InChIKeyRCWLICQBOGCEEI-UHFFFAOYSA-N
MW406.41 g/mol
LogP0.72
Rot. Bonds8

About 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid

2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 155956098) has the molecular formula C16H25F3N6O3 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid
PubChem CID155956098
Molecular FormulaC16H25F3N6O3
Molecular Weight406.41 g/mol
Exact Mass406.19
IUPAC Name2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN(CCO)Cc2cc(CN)nn2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N6O.C2HF3O2/c1-3-20-10-12(8-16-20)9-19(4-5-21)11-14-6-13(7-15)17-18(14)2;3-2(4,5)1(6)7/h6,8,10,21H,3-5,7,9,11,15H2,1-2H3;(H,6,7)
InChIKeyRCWLICQBOGCEEI-UHFFFAOYSA-N
XLogP0.72
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 62128238
N'-benzyl-N'-[(1-ethylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62127057
3-[ethyl-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]amino]propanoic acid
CID 65062810
2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 167898185
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258433
2-[(1-ethylpyrazol-4-yl)methyl-(piperidin-4-ylmethyl)amino]ethanol
CID 120858173
2-[(1-ethylpyrazol-4-yl)methyl-pentan-3-ylamino]ethanol
CID 62128242
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700
N'-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494848
2-[[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 134710337
2-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol
CID 62128079
2-N-ethyl-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-methylbutane-1,2-diamine
CID 55041328

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid (CID 155956098) is 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid is CCn1cc(CN(CCO)Cc2cc(CN)nn2C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is RCWLICQBOGCEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O.C2HF3O2/c1-3-20-10-12(8-16-20)9-19(4-5-21)11-14-6-13(7-15)17-18(14)2;3-2(4,5)1(6)7/h6,8,10,21H,3-5,7,9,11,15H2,1-2H3;(H,6,7).
What are the key properties of 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid?
2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155956098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).