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

C17H20F3N3O — CID 138375379

IUPAC1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC2CC2)n1
InChIInChI=1S/C17H20F3N3O/c1-21-9-13-7-17(23(22-13)5-4-11-2-3-11)24-10-12-6-15(19)16(20)8-14(12)18/h6-8,11,21H,2-5,9-10H2,1H3
InChIKeyGQLSWWXLYFIDHO-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.40
Rot. Bonds8

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

1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 138375379) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
PubChem CID138375379
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC2CC2)n1
InChIInChI=1S/C17H20F3N3O/c1-21-9-13-7-17(23(22-13)5-4-11-2-3-11)24-10-12-6-15(19)16(20)8-14(12)18/h6-8,11,21H,2-5,9-10H2,1H3
InChIKeyGQLSWWXLYFIDHO-UHFFFAOYSA-N
XLogP3.40
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.40
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-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (CID 138375379) is 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC2CC2)n1.
What is the InChIKey of 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is GQLSWWXLYFIDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-21-9-13-7-17(23(22-13)5-4-11-2-3-11)24-10-12-6-15(19)16(20)8-14(12)18/h6-8,11,21H,2-5,9-10H2,1H3.
What are the key properties of 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 339.36 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclopropylethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 138375379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).