3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride

C13H23Cl2F3N4O — CID 154894064

IUPAC3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride
SMILESCc1cc(C(F)(F)F)nn1CCNCC1(O)CCCNC1.Cl.Cl
InChIInChI=1S/C13H21F3N4O.2ClH/c1-10-7-11(13(14,15)16)19-20(10)6-5-18-9-12(21)3-2-4-17-8-12;;/h7,17-18,21H,2-6,8-9H2,1H3;2*1H
InChIKeyGVJFGAZWACFUCI-UHFFFAOYSA-N
MW379.25 g/mol
LogP1.76
Rot. Bonds5

About 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride

3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride (PubChem CID 154894064) has the molecular formula C13H23Cl2F3N4O and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride
PubChem CID154894064
Molecular FormulaC13H23Cl2F3N4O
Molecular Weight379.25 g/mol
Exact Mass378.12
IUPAC Name3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride
SMILESCc1cc(C(F)(F)F)nn1CCNCC1(O)CCCNC1.Cl.Cl
InChIInChI=1S/C13H21F3N4O.2ClH/c1-10-7-11(13(14,15)16)19-20(10)6-5-18-9-12(21)3-2-4-17-8-12;;/h7,17-18,21H,2-6,8-9H2,1H3;2*1H
InChIKeyGVJFGAZWACFUCI-UHFFFAOYSA-N
XLogP1.76
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride (CID 154894064) is 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride is Cc1cc(C(F)(F)F)nn1CCNCC1(O)CCCNC1.Cl.Cl.
What is the InChIKey of 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride?
The InChIKey is GVJFGAZWACFUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O.2ClH/c1-10-7-11(13(14,15)16)19-20(10)6-5-18-9-12(21)3-2-4-17-8-12;;/h7,17-18,21H,2-6,8-9H2,1H3;2*1H.
What are the key properties of 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride?
3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride has a molecular weight of 379.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 154894064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).