N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride

C11H21Cl2F3N4 — CID 126965096

IUPACN',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCN(C)CCCNCc1cnn(CC(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C11H19F3N4.2ClH/c1-17(2)5-3-4-15-6-10-7-16-18(8-10)9-11(12,13)14;;/h7-8,15H,3-6,9H2,1-2H3;2*1H
InChIKeyHRJUKTBEUUAOKV-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.33
Rot. Bonds7

About N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride

N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 126965096) has the molecular formula C11H21Cl2F3N4 and a molecular weight of 337.22 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID126965096
Molecular FormulaC11H21Cl2F3N4
Molecular Weight337.22 g/mol
Exact Mass336.11
IUPAC NameN',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCN(C)CCCNCc1cnn(CC(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C11H19F3N4.2ClH/c1-17(2)5-3-4-15-6-10-7-16-18(8-10)9-11(12,13)14;;/h7-8,15H,3-6,9H2,1-2H3;2*1H
InChIKeyHRJUKTBEUUAOKV-UHFFFAOYSA-N
XLogP2.33
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride
CID 126964946
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 62731582
2-(3-methoxyphenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]ethanamine;hydrochloride
CID 126965303
N-[(1-cyclopentylpyrazol-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 122166265
N',N'-diethyl-N-[(1-propylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 103673607
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 122166252
N-[[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 64567805
N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037268
1,4-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-5-amine;hydrochloride
CID 126964008
N',N'-diethyl-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propane-1,3-diamine
CID 122166208
4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 121207449
N'-cyclohexyl-N-[(1-ethylpyrazol-4-yl)methyl]-N'-methylpropane-1,3-diamine
CID 62127761

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride (CID 126965096) is N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride is CN(C)CCCNCc1cnn(CC(F)(F)F)c1.Cl.Cl.
What is the InChIKey of N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is HRJUKTBEUUAOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4.2ClH/c1-17(2)5-3-4-15-6-10-7-16-18(8-10)9-11(12,13)14;;/h7-8,15H,3-6,9H2,1-2H3;2*1H.
What are the key properties of N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 337.22 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 126965096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).