[1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate

C16H25F3N4O3 — CID 140698586

IUPAC[1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(O)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O3/c1-20-7-8-23(2)10-12-9-21-22-13(12)11-3-5-15(25,6-4-11)26-14(24)16(17,18)19/h9,11,20,25H,3-8,10H2,1-2H3,(H,21,22)
InChIKeyQEUXVONNIRUYSQ-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.51
Rot. Bonds7

About [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate

[1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 140698586) has the molecular formula C16H25F3N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID140698586
Molecular FormulaC16H25F3N4O3
Molecular Weight378.40 g/mol
Exact Mass378.19
IUPAC Name[1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(O)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O3/c1-20-7-8-23(2)10-12-9-21-22-13(12)11-3-5-15(25,6-4-11)26-14(24)16(17,18)19/h9,11,20,25H,3-8,10H2,1-2H3,(H,21,22)
InChIKeyQEUXVONNIRUYSQ-UHFFFAOYSA-N
XLogP1.51
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate (CID 140698586) is [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate is CNCCN(C)Cc1cn[nH]c1C1CCC(O)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is QEUXVONNIRUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O3/c1-20-7-8-23(2)10-12-9-21-22-13(12)11-3-5-15(25,6-4-11)26-14(24)16(17,18)19/h9,11,20,25H,3-8,10H2,1-2H3,(H,21,22).
What are the key properties of [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
[1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 378.40 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140698586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).