1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine

C17H22F3N3O — CID 56602155

IUPAC1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)F)n1
InChIInChI=1S/C17H22F3N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3
InChIKeyNYTXYNZKSDDWLC-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.60
Rot. Bonds8

About 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine

1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56602155) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID56602155
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)F)n1
InChIInChI=1S/C17H22F3N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3
InChIKeyNYTXYNZKSDDWLC-UHFFFAOYSA-N
XLogP3.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (CID 56602155) is 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)F)n1.
What is the InChIKey of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is NYTXYNZKSDDWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3.
What are the key properties of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 341.38 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56602155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).