1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine

C17H23ClFN3O2 — CID 138375378

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)OC)n1
InChIInChI=1S/C17H23ClFN3O2/c1-12(23-3)6-7-22-17(9-15(21-22)10-20-2)24-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
InChIKeyMHXQFPMLVSKHAC-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.40
Rot. Bonds9

About 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 138375378) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID138375378
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)OC)n1
InChIInChI=1S/C17H23ClFN3O2/c1-12(23-3)6-7-22-17(9-15(21-22)10-20-2)24-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
InChIKeyMHXQFPMLVSKHAC-UHFFFAOYSA-N
XLogP3.40
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine (CID 138375378) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)OC)n1.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is MHXQFPMLVSKHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2/c1-12(23-3)6-7-22-17(9-15(21-22)10-20-2)24-11-13-8-14(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-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 355.84 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxybutyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 138375378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).