2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine

C26H26FN3O — CID 67013699

IUPAC2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(-c2cccc(-c3ccc(F)cc3)c2)c(OCc2ccccc2)n1
InChIInChI=1S/C26H26FN3O/c1-29(2)15-16-30-18-25(26(28-30)31-19-20-7-4-3-5-8-20)23-10-6-9-22(17-23)21-11-13-24(27)14-12-21/h3-14,17-18H,15-16,19H2,1-2H3
InChIKeyJBRHXIACINXIJH-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.50
Rot. Bonds8

About 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 67013699) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID67013699
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(-c2cccc(-c3ccc(F)cc3)c2)c(OCc2ccccc2)n1
InChIInChI=1S/C26H26FN3O/c1-29(2)15-16-30-18-25(26(28-30)31-19-20-7-4-3-5-8-20)23-10-6-9-22(17-23)21-11-13-24(27)14-12-21/h3-14,17-18H,15-16,19H2,1-2H3
InChIKeyJBRHXIACINXIJH-UHFFFAOYSA-N
XLogP5.50
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine (CID 67013699) is 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1cc(-c2cccc(-c3ccc(F)cc3)c2)c(OCc2ccccc2)n1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is JBRHXIACINXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-29(2)15-16-30-18-25(26(28-30)31-19-20-7-4-3-5-8-20)23-10-6-9-22(17-23)21-11-13-24(27)14-12-21/h3-14,17-18H,15-16,19H2,1-2H3.
What are the key properties of 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 415.51 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)phenyl]-3-phenylmethoxypyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 67013699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).