N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

C12H21Cl2F3N4O — CID 126964779

IUPACN-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCl.Cl.Cn1nc(C(F)(F)F)cc1CNCCN1CCOCC1
InChIInChI=1S/C12H19F3N4O.2ClH/c1-18-10(8-11(17-18)12(13,14)15)9-16-2-3-19-4-6-20-7-5-19;;/h8,16H,2-7,9H2,1H3;2*1H
InChIKeyAGSIFBJJNUSHIY-UHFFFAOYSA-N
MW365.23 g/mol
LogP1.70
Rot. Bonds5

About N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (PubChem CID 126964779) has the molecular formula C12H21Cl2F3N4O and a molecular weight of 365.23 g/mol. Its IUPAC name is N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
PubChem CID126964779
Molecular FormulaC12H21Cl2F3N4O
Molecular Weight365.23 g/mol
Exact Mass364.10
IUPAC NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCl.Cl.Cn1nc(C(F)(F)F)cc1CNCCN1CCOCC1
InChIInChI=1S/C12H19F3N4O.2ClH/c1-18-10(8-11(17-18)12(13,14)15)9-16-2-3-19-4-6-20-7-5-19;;/h8,16H,2-7,9H2,1H3;2*1H
InChIKeyAGSIFBJJNUSHIY-UHFFFAOYSA-N
XLogP1.70
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (CID 126964779) is N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.
What is the SMILES notation for N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The canonical SMILES for N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is Cl.Cl.Cn1nc(C(F)(F)F)cc1CNCCN1CCOCC1.
What is the InChIKey of N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The InChIKey is AGSIFBJJNUSHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O.2ClH/c1-18-10(8-11(17-18)12(13,14)15)9-16-2-3-19-4-6-20-7-5-19;;/h8,16H,2-7,9H2,1H3;2*1H.
What are the key properties of N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride has a molecular weight of 365.23 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is sourced from PubChem (CID 126964779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).