1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine

C18H24F3N3O — CID 56601544

IUPAC1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)(C)C)n1
InChIInChI=1S/C18H24F3N3O/c1-18(2,3)5-6-24-17(8-13(23-24)10-22-4)25-11-12-7-15(20)16(21)9-14(12)19/h7-9,22H,5-6,10-11H2,1-4H3
InChIKeyPPLOKOOZNJZVJZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.03
Rot. Bonds7

About 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine

1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601544) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601544
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)(C)C)n1
InChIInChI=1S/C18H24F3N3O/c1-18(2,3)5-6-24-17(8-13(23-24)10-22-4)25-11-12-7-15(20)16(21)9-14(12)19/h7-9,22H,5-6,10-11H2,1-4H3
InChIKeyPPLOKOOZNJZVJZ-UHFFFAOYSA-N
XLogP4.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (CID 56601544) is 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)(C)C)n1.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is PPLOKOOZNJZVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-18(2,3)5-6-24-17(8-13(23-24)10-22-4)25-11-12-7-15(20)16(21)9-14(12)19/h7-9,22H,5-6,10-11H2,1-4H3.
What are the key properties of 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 355.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).