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

C16H25F3N4O2 — CID 90460682

IUPAC[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O2/c1-20-7-8-23(2)10-12-9-21-22-14(12)11-3-5-13(6-4-11)25-15(24)16(17,18)19/h9,11,13,20H,3-8,10H2,1-2H3,(H,21,22)
InChIKeyPKJFUQBUNNCWJA-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.19
Rot. Bonds7

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

[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 90460682) has the molecular formula C16H25F3N4O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is [4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID90460682
Molecular FormulaC16H25F3N4O2
Molecular Weight362.40 g/mol
Exact Mass362.19
IUPAC Name[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O2/c1-20-7-8-23(2)10-12-9-21-22-14(12)11-3-5-13(6-4-11)25-15(24)16(17,18)19/h9,11,13,20H,3-8,10H2,1-2H3,(H,21,22)
InChIKeyPKJFUQBUNNCWJA-UHFFFAOYSA-N
XLogP2.19
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
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]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate (CID 90460682) is [4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate is CNCCN(C)Cc1cn[nH]c1C1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is PKJFUQBUNNCWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2/c1-20-7-8-23(2)10-12-9-21-22-14(12)11-3-5-13(6-4-11)25-15(24)16(17,18)19/h9,11,13,20H,3-8,10H2,1-2H3,(H,21,22).
What are the key properties of [4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 362.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 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]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90460682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).