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

C17H23F2N3O — CID 56601153

IUPAC1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)C)n1
InChIInChI=1S/C17H23F2N3O/c1-12(2)6-7-22-17(9-15(21-22)10-20-3)23-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
InChIKeyPHOFLKKBYFRIGR-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.51
Rot. Bonds8

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

1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601153) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601153
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)C)n1
InChIInChI=1S/C17H23F2N3O/c1-12(2)6-7-22-17(9-15(21-22)10-20-3)23-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
InChIKeyPHOFLKKBYFRIGR-UHFFFAOYSA-N
XLogP3.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.51
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-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (CID 56601153) is 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)C)n1.
What is the InChIKey of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is PHOFLKKBYFRIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-12(2)6-7-22-17(9-15(21-22)10-20-3)23-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3.
What are the key properties of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 323.39 g/mol, XLogP of 3.51, 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-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).