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

C18H25ClFN3O2 — CID 56601345

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)OC)n1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,24-4)7-8-23-17(10-15(22-23)11-21-3)25-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
InChIKeyXJOIHAZGZNEHLZ-UHFFFAOYSA-N
MW369.87 g/mol
LogP3.79
Rot. Bonds9

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

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601345) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601345
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)OC)n1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,24-4)7-8-23-17(10-15(22-23)11-21-3)25-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
InChIKeyXJOIHAZGZNEHLZ-UHFFFAOYSA-N
XLogP3.79
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.79
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-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (CID 56601345) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)OC)n1.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is XJOIHAZGZNEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2/c1-18(2,24-4)7-8-23-17(10-15(22-23)11-21-3)25-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3.
What are the key properties of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 369.87 g/mol, XLogP of 3.79, 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-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).