3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

C26H23BrN4O4 — CID 2337660

IUPAC3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)COc3cccc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23BrN4O4/c1-17-24(26(34)31(30(17)2)21-11-4-3-5-12-21)29-25(33)18-8-6-10-20(14-18)28-23(32)16-35-22-13-7-9-19(27)15-22/h3-15H,16H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyCIJRQDSKFJMXNU-UHFFFAOYSA-N
MW535.40 g/mol
LogP4.52
Rot. Bonds7

About 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (PubChem CID 2337660) has the molecular formula C26H23BrN4O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
PubChem CID2337660
Molecular FormulaC26H23BrN4O4
Molecular Weight535.40 g/mol
Exact Mass534.09
IUPAC Name3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)COc3cccc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23BrN4O4/c1-17-24(26(34)31(30(17)2)21-11-4-3-5-12-21)29-25(33)18-8-6-10-20(14-18)28-23(32)16-35-22-13-7-9-19(27)15-22/h3-15H,16H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyCIJRQDSKFJMXNU-UHFFFAOYSA-N
XLogP4.52
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (CID 2337660) is 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is Cc1c(NC(=O)c2cccc(NC(=O)COc3cccc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The InChIKey is CIJRQDSKFJMXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O4/c1-17-24(26(34)31(30(17)2)21-11-4-3-5-12-21)29-25(33)18-8-6-10-20(14-18)28-23(32)16-35-22-13-7-9-19(27)15-22/h3-15H,16H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide has a molecular weight of 535.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenoxy)acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is sourced from PubChem (CID 2337660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).