N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C19H26F4N4O — CID 85472892

IUPACN'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(F)(F)F)c1F
InChIInChI=1S/C19H26F4N4O/c1-12(2)11-28-15-6-5-14(17(20)16(15)19(21,22)23)18-13(9-25-26-18)10-27(4)8-7-24-3/h5-6,9,12,24H,7-8,10-11H2,1-4H3,(H,25,26)
InChIKeySJNNFNHDHVEDGU-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.92
Rot. Bonds9

About N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 85472892) has the molecular formula C19H26F4N4O and a molecular weight of 402.44 g/mol. Its IUPAC name is N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID85472892
Molecular FormulaC19H26F4N4O
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC NameN'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(F)(F)F)c1F
InChIInChI=1S/C19H26F4N4O/c1-12(2)11-28-15-6-5-14(17(20)16(15)19(21,22)23)18-13(9-25-26-18)10-27(4)8-7-24-3/h5-6,9,12,24H,7-8,10-11H2,1-4H3,(H,25,26)
InChIKeySJNNFNHDHVEDGU-UHFFFAOYSA-N
XLogP3.92
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 85472892) is N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(F)(F)F)c1F.
What is the InChIKey of N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is SJNNFNHDHVEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4N4O/c1-12(2)11-28-15-6-5-14(17(20)16(15)19(21,22)23)18-13(9-25-26-18)10-27(4)8-7-24-3/h5-6,9,12,24H,7-8,10-11H2,1-4H3,(H,25,26).
What are the key properties of N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 402.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[2-fluoro-4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 85472892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).