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

C20H29F3N4O2 — CID 134288714

IUPACN'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1c(-c2cc(OC(C)COC)cc(C(F)(F)F)c2)n[nH]c1C
InChIInChI=1S/C20H29F3N4O2/c1-13(12-28-5)29-17-9-15(8-16(10-17)20(21,22)23)19-18(14(2)25-26-19)11-27(4)7-6-24-3/h8-10,13,24H,6-7,11-12H2,1-5H3,(H,25,26)
InChIKeyRGKUKNVLSCFJSI-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.47
Rot. Bonds10

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

N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 134288714) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID134288714
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC NameN'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1c(-c2cc(OC(C)COC)cc(C(F)(F)F)c2)n[nH]c1C
InChIInChI=1S/C20H29F3N4O2/c1-13(12-28-5)29-17-9-15(8-16(10-17)20(21,22)23)19-18(14(2)25-26-19)11-27(4)7-6-24-3/h8-10,13,24H,6-7,11-12H2,1-5H3,(H,25,26)
InChIKeyRGKUKNVLSCFJSI-UHFFFAOYSA-N
XLogP3.47
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 134288714) is N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1c(-c2cc(OC(C)COC)cc(C(F)(F)F)c2)n[nH]c1C.
What is the InChIKey of N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is RGKUKNVLSCFJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-13(12-28-5)29-17-9-15(8-16(10-17)20(21,22)23)19-18(14(2)25-26-19)11-27(4)7-6-24-3/h8-10,13,24H,6-7,11-12H2,1-5H3,(H,25,26).
What are the key properties of N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 414.47 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 134288714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).