4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

C24H20BrN3O2 — CID 997073

IUPAC4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C24H20BrN3O2/c25-21-3-1-4-23(15-21)30-17-19-5-9-20(10-6-19)24(29)27-22-11-7-18(8-12-22)16-28-14-2-13-26-28/h1-15H,16-17H2,(H,27,29)
InChIKeyPISSCDDHURGLDO-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.53
Rot. Bonds7

About 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (PubChem CID 997073) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
PubChem CID997073
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC Name4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C24H20BrN3O2/c25-21-3-1-4-23(15-21)30-17-19-5-9-20(10-6-19)24(29)27-22-11-7-18(8-12-22)16-28-14-2-13-26-28/h1-15H,16-17H2,(H,27,29)
InChIKeyPISSCDDHURGLDO-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-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (CID 997073) is 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is PISSCDDHURGLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c25-21-3-1-4-23(15-21)30-17-19-5-9-20(10-6-19)24(29)27-22-11-7-18(8-12-22)16-28-14-2-13-26-28/h1-15H,16-17H2,(H,27,29).
What are the key properties of 4-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
4-[(3-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-[(3-bromophenoxy)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 997073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).