4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

C16H27F3N4O3 — CID 90460684

IUPAC4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N4O.C2HF3O2/c1-15-7-8-18(2)10-12-9-16-17-14(12)11-3-5-13(19)6-4-11;3-2(4,5)1(6)7/h9,11,13,15,19H,3-8,10H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyJNIREXUXZOIJSL-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.71
Rot. Bonds6

About 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 90460684) has the molecular formula C16H27F3N4O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID90460684
Molecular FormulaC16H27F3N4O3
Molecular Weight380.41 g/mol
Exact Mass380.20
IUPAC Name4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N4O.C2HF3O2/c1-15-7-8-18(2)10-12-9-16-17-14(12)11-3-5-13(19)6-4-11;3-2(4,5)1(6)7/h9,11,13,15,19H,3-8,10H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyJNIREXUXZOIJSL-UHFFFAOYSA-N
XLogP1.71
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (CID 90460684) is 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is CNCCN(C)Cc1cn[nH]c1C1CCC(O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is JNIREXUXZOIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O.C2HF3O2/c1-15-7-8-18(2)10-12-9-16-17-14(12)11-3-5-13(19)6-4-11;3-2(4,5)1(6)7/h9,11,13,15,19H,3-8,10H2,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 380.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90460684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).