N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide

C24H18BrF2N3O2 — CID 56967406

IUPACN-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1cnn(Cc2cc(Br)ccc2OCc2ccccc2)c1)c1c(F)cccc1F
InChIInChI=1S/C24H18BrF2N3O2/c25-18-9-10-22(32-15-16-5-2-1-3-6-16)17(11-18)13-30-14-19(12-28-30)29-24(31)23-20(26)7-4-8-21(23)27/h1-12,14H,13,15H2,(H,29,31)
InChIKeyQCTDSQOBQZIARN-UHFFFAOYSA-N
MW498.33 g/mol
LogP5.80
Rot. Bonds7

About N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide

N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide (PubChem CID 56967406) has the molecular formula C24H18BrF2N3O2 and a molecular weight of 498.33 g/mol. Its IUPAC name is N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide
PubChem CID56967406
Molecular FormulaC24H18BrF2N3O2
Molecular Weight498.33 g/mol
Exact Mass497.06
IUPAC NameN-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1cnn(Cc2cc(Br)ccc2OCc2ccccc2)c1)c1c(F)cccc1F
InChIInChI=1S/C24H18BrF2N3O2/c25-18-9-10-22(32-15-16-5-2-1-3-6-16)17(11-18)13-30-14-19(12-28-30)29-24(31)23-20(26)7-4-8-21(23)27/h1-12,14H,13,15H2,(H,29,31)
InChIKeyQCTDSQOBQZIARN-UHFFFAOYSA-N
XLogP5.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide (CID 56967406) is N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide is O=C(Nc1cnn(Cc2cc(Br)ccc2OCc2ccccc2)c1)c1c(F)cccc1F.
What is the InChIKey of N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The InChIKey is QCTDSQOBQZIARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF2N3O2/c25-18-9-10-22(32-15-16-5-2-1-3-6-16)17(11-18)13-30-14-19(12-28-30)29-24(31)23-20(26)7-4-8-21(23)27/h1-12,14H,13,15H2,(H,29,31).
What are the key properties of N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide has a molecular weight of 498.33 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 56967406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).