3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide

C14H14BrN3O2 — CID 916124

IUPAC3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide
SMILESCc1cc(C)n(C(=O)CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H14BrN3O2/c1-9-6-10(2)18(17-9)13(19)8-16-14(20)11-4-3-5-12(15)7-11/h3-7H,8H2,1-2H3,(H,16,20)
InChIKeyPRVRUHGFWWJEGA-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.33
Rot. Bonds3

About 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide

3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide (PubChem CID 916124) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide
PubChem CID916124
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide
SMILESCc1cc(C)n(C(=O)CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H14BrN3O2/c1-9-6-10(2)18(17-9)13(19)8-16-14(20)11-4-3-5-12(15)7-11/h3-7H,8H2,1-2H3,(H,16,20)
InChIKeyPRVRUHGFWWJEGA-UHFFFAOYSA-N
XLogP2.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide (CID 916124) is 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide is Cc1cc(C)n(C(=O)CNC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
The InChIKey is PRVRUHGFWWJEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9-6-10(2)18(17-9)13(19)8-16-14(20)11-4-3-5-12(15)7-11/h3-7H,8H2,1-2H3,(H,16,20).
What are the key properties of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide has a molecular weight of 336.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 916124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).