3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide

C15H17Br2N3O2 — CID 154751403

IUPAC3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H17Br2N3O2/c1-7(13-8(2)19-20(4)9(13)3)18-15(22)10-5-11(16)14(21)12(17)6-10/h5-7,21H,1-4H3,(H,18,22)
InChIKeyZWGSNDZHYRESBW-UHFFFAOYSA-N
MW431.13 g/mol
LogP3.76
Rot. Bonds3

About 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide

3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide (PubChem CID 154751403) has the molecular formula C15H17Br2N3O2 and a molecular weight of 431.13 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
PubChem CID154751403
Molecular FormulaC15H17Br2N3O2
Molecular Weight431.13 g/mol
Exact Mass428.97
IUPAC Name3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H17Br2N3O2/c1-7(13-8(2)19-20(4)9(13)3)18-15(22)10-5-11(16)14(21)12(17)6-10/h5-7,21H,1-4H3,(H,18,22)
InChIKeyZWGSNDZHYRESBW-UHFFFAOYSA-N
XLogP3.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.13
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide (CID 154751403) is 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide is Cc1nn(C)c(C)c1C(C)NC(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is ZWGSNDZHYRESBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2N3O2/c1-7(13-8(2)19-20(4)9(13)3)18-15(22)10-5-11(16)14(21)12(17)6-10/h5-7,21H,1-4H3,(H,18,22).
What are the key properties of 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide?
3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 431.13 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 154751403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).