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

C13H14BrN3O — CID 903830

IUPAC3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)cc1CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-9-11(8-17(2)16-9)7-15-13(18)10-4-3-5-12(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyCEOMXLRSFSEVCS-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.42
Rot. Bonds3

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

3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 903830) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
PubChem CID903830
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)cc1CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-9-11(8-17(2)16-9)7-15-13(18)10-4-3-5-12(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyCEOMXLRSFSEVCS-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (CID 903830) is 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)cc1CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is CEOMXLRSFSEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-11(8-17(2)16-9)7-15-13(18)10-4-3-5-12(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18).
What are the key properties of 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 308.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 903830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).