1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine

C19H18F3N3O — CID 56601546

IUPAC1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H18F3N3O/c1-23-10-17-9-19(26-12-14-8-16(21)6-7-18(14)22)25(24-17)11-13-2-4-15(20)5-3-13/h2-9,23H,10-12H2,1H3
InChIKeyBKZIGDLYAFXTIR-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.65
Rot. Bonds7

About 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine

1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601546) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601546
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H18F3N3O/c1-23-10-17-9-19(26-12-14-8-16(21)6-7-18(14)22)25(24-17)11-13-2-4-15(20)5-3-13/h2-9,23H,10-12H2,1H3
InChIKeyBKZIGDLYAFXTIR-UHFFFAOYSA-N
XLogP3.65
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.65
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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine (CID 56601546) is 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(F)ccc2F)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is BKZIGDLYAFXTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-23-10-17-9-19(26-12-14-8-16(21)6-7-18(14)22)25(24-17)11-13-2-4-15(20)5-3-13/h2-9,23H,10-12H2,1H3.
What are the key properties of 1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(2,5-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 361.37 g/mol, XLogP of 3.65, 7 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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).