4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

C24H20BrN3O2 — CID 997311

IUPAC4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O2/c25-21-8-12-23(13-9-21)30-17-19-2-6-20(7-3-19)24(29)27-22-10-4-18(5-11-22)16-28-15-1-14-26-28/h1-15H,16-17H2,(H,27,29)
InChIKeyAOTZUTZWZOGYQC-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.53
Rot. Bonds7

About 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (PubChem CID 997311) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
PubChem CID997311
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC Name4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O2/c25-21-8-12-23(13-9-21)30-17-19-2-6-20(7-3-19)24(29)27-22-10-4-18(5-11-22)16-28-15-1-14-26-28/h1-15H,16-17H2,(H,27,29)
InChIKeyAOTZUTZWZOGYQC-UHFFFAOYSA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (CID 997311) is 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is AOTZUTZWZOGYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c25-21-8-12-23(13-9-21)30-17-19-2-6-20(7-3-19)24(29)27-22-10-4-18(5-11-22)16-28-15-1-14-26-28/h1-15H,16-17H2,(H,27,29).
What are the key properties of 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 462.35 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 997311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).