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

C18H24ClF3N4O — CID 85472893

IUPACN'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCOc1cc(Cl)c(-c2[nH]ncc2CN(C)CCNC)cc1C(F)(F)F
InChIInChI=1S/C18H24ClF3N4O/c1-4-7-27-16-9-15(19)13(8-14(16)18(20,21)22)17-12(10-24-25-17)11-26(3)6-5-23-2/h8-10,23H,4-7,11H2,1-3H3,(H,24,25)
InChIKeyOUBKRNTVORKQNF-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.19
Rot. Bonds9

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

N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 85472893) has the molecular formula C18H24ClF3N4O and a molecular weight of 404.86 g/mol. Its IUPAC name is N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID85472893
Molecular FormulaC18H24ClF3N4O
Molecular Weight404.86 g/mol
Exact Mass404.16
IUPAC NameN'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCOc1cc(Cl)c(-c2[nH]ncc2CN(C)CCNC)cc1C(F)(F)F
InChIInChI=1S/C18H24ClF3N4O/c1-4-7-27-16-9-15(19)13(8-14(16)18(20,21)22)17-12(10-24-25-17)11-26(3)6-5-23-2/h8-10,23H,4-7,11H2,1-3H3,(H,24,25)
InChIKeyOUBKRNTVORKQNF-UHFFFAOYSA-N
XLogP4.19
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 85472893) is N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCCOc1cc(Cl)c(-c2[nH]ncc2CN(C)CCNC)cc1C(F)(F)F.
What is the InChIKey of N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is OUBKRNTVORKQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N4O/c1-4-7-27-16-9-15(19)13(8-14(16)18(20,21)22)17-12(10-24-25-17)11-26(3)6-5-23-2/h8-10,23H,4-7,11H2,1-3H3,(H,24,25).
What are the key properties of N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 404.86 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 85472893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).