N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine

C22H24F3N3O — CID 129303430

IUPACN-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1C
InChIInChI=1S/C22H24F3N3O/c1-4-10-28(3)14-16-13-26-27-21(16)18-12-19(22(23,24)25)20(11-15(18)2)29-17-8-6-5-7-9-17/h5-9,11-13H,4,10,14H2,1-3H3,(H,26,27)
InChIKeyMFFKXLBYKBGSCM-UHFFFAOYSA-N
MW403.45 g/mol
LogP6.04
Rot. Bonds7

About N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine

N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 129303430) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
PubChem CID129303430
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1C
InChIInChI=1S/C22H24F3N3O/c1-4-10-28(3)14-16-13-26-27-21(16)18-12-19(22(23,24)25)20(11-15(18)2)29-17-8-6-5-7-9-17/h5-9,11-13H,4,10,14H2,1-3H3,(H,26,27)
InChIKeyMFFKXLBYKBGSCM-UHFFFAOYSA-N
XLogP6.04
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine (CID 129303430) is N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine is CCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1C.
What is the InChIKey of N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is MFFKXLBYKBGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-4-10-28(3)14-16-13-26-27-21(16)18-12-19(22(23,24)25)20(11-15(18)2)29-17-8-6-5-7-9-17/h5-9,11-13H,4,10,14H2,1-3H3,(H,26,27).
What are the key properties of N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine?
N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 403.45 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 129303430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).