N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C18H24ClF3N4O2 — CID 134288707

IUPACN'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCOCCOc1cc(-c2n[nH]c(C)c2CN(C)CCN)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H24ClF3N4O2/c1-11-13(10-26(2)5-4-23)17(25-24-11)12-8-14(18(20,21)22)16(19)15(9-12)28-7-6-27-3/h8-9H,4-7,10,23H2,1-3H3,(H,24,25)
InChIKeyDUMOOFJITJEACU-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.47
Rot. Bonds9

About N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 134288707) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID134288707
Molecular FormulaC18H24ClF3N4O2
Molecular Weight420.86 g/mol
Exact Mass420.15
IUPAC NameN'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCOCCOc1cc(-c2n[nH]c(C)c2CN(C)CCN)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H24ClF3N4O2/c1-11-13(10-26(2)5-4-23)17(25-24-11)12-8-14(18(20,21)22)16(19)15(9-12)28-7-6-27-3/h8-9H,4-7,10,23H2,1-3H3,(H,24,25)
InChIKeyDUMOOFJITJEACU-UHFFFAOYSA-N
XLogP3.47
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 134288707) is N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is COCCOc1cc(-c2n[nH]c(C)c2CN(C)CCN)cc(C(F)(F)F)c1Cl.
What is the InChIKey of N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is DUMOOFJITJEACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N4O2/c1-11-13(10-26(2)5-4-23)17(25-24-11)12-8-14(18(20,21)22)16(19)15(9-12)28-7-6-27-3/h8-9H,4-7,10,23H2,1-3H3,(H,24,25).
What are the key properties of N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 420.86 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 134288707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).