N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine

C13H24F2N4 — CID 122166252

IUPACN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cnn(CC(F)F)c1
InChIInChI=1S/C13H24F2N4/c1-3-18(4-2)7-5-6-16-8-12-9-17-19(10-12)11-13(14)15/h9-10,13,16H,3-8,11H2,1-2H3
InChIKeyHBHLUHHSAKELII-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.97
Rot. Bonds10

About N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 122166252) has the molecular formula C13H24F2N4 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID122166252
Molecular FormulaC13H24F2N4
Molecular Weight274.36 g/mol
Exact Mass274.20
IUPAC NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cnn(CC(F)F)c1
InChIInChI=1S/C13H24F2N4/c1-3-18(4-2)7-5-6-16-8-12-9-17-19(10-12)11-13(14)15/h9-10,13,16H,3-8,11H2,1-2H3
InChIKeyHBHLUHHSAKELII-UHFFFAOYSA-N
XLogP1.97
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 122166252) is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1cnn(CC(F)F)c1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is HBHLUHHSAKELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N4/c1-3-18(4-2)7-5-6-16-8-12-9-17-19(10-12)11-13(14)15/h9-10,13,16H,3-8,11H2,1-2H3.
What are the key properties of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 274.36 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 122166252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).