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

C24H30F2N4 — CID 72545821

IUPACN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C
InChIInChI=1S/C24H30F2N4/c1-4-29(5-2)14-8-13-27-16-19-17-30(23-12-11-20(25)15-22(23)26)28-24(19)21-10-7-6-9-18(21)3/h6-7,9-12,15,17,27H,4-5,8,13-14,16H2,1-3H3
InChIKeyJOWIHIKWRNCZOI-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.95
Rot. Bonds10

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

N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 72545821) has the molecular formula C24H30F2N4 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID72545821
Molecular FormulaC24H30F2N4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C
InChIInChI=1S/C24H30F2N4/c1-4-29(5-2)14-8-13-27-16-19-17-30(23-12-11-20(25)15-22(23)26)28-24(19)21-10-7-6-9-18(21)3/h6-7,9-12,15,17,27H,4-5,8,13-14,16H2,1-3H3
InChIKeyJOWIHIKWRNCZOI-UHFFFAOYSA-N
XLogP4.95
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.95
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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Related Compounds

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US11608337, Example 18
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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 72545821) is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is JOWIHIKWRNCZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4/c1-4-29(5-2)14-8-13-27-16-19-17-30(23-12-11-20(25)15-22(23)26)28-24(19)21-10-7-6-9-18(21)3/h6-7,9-12,15,17,27H,4-5,8,13-14,16H2,1-3H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 412.53 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 72545821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).