3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide

C13H14BrN3O — CID 2821438

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(N)=O)c2)c(C)c1Br
InChIInChI=1S/C13H14BrN3O/c1-8-12(14)9(2)17(16-8)7-10-4-3-5-11(6-10)13(15)18/h3-6H,7H2,1-2H3,(H2,15,18)
InChIKeyAEWVOERXTWUEHF-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.41
Rot. Bonds3

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 2821438) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID2821438
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(N)=O)c2)c(C)c1Br
InChIInChI=1S/C13H14BrN3O/c1-8-12(14)9(2)17(16-8)7-10-4-3-5-11(6-10)13(15)18/h3-6H,7H2,1-2H3,(H2,15,18)
InChIKeyAEWVOERXTWUEHF-UHFFFAOYSA-N
XLogP2.41
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 2821438) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2cccc(C(N)=O)c2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is AEWVOERXTWUEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-12(14)9(2)17(16-8)7-10-4-3-5-11(6-10)13(15)18/h3-6H,7H2,1-2H3,(H2,15,18).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 308.18 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 2821438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).