2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide

C13H13BrFN3O — CID 103861008

IUPAC2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide
SMILESCc1c(CNC(=O)c2c(F)cccc2Br)cnn1C
InChIInChI=1S/C13H13BrFN3O/c1-8-9(7-17-18(8)2)6-16-13(19)12-10(14)4-3-5-11(12)15/h3-5,7H,6H2,1-2H3,(H,16,19)
InChIKeyBBDIXLBJYIJLOQ-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.56
Rot. Bonds3

About 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide

2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide (PubChem CID 103861008) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide
PubChem CID103861008
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide
SMILESCc1c(CNC(=O)c2c(F)cccc2Br)cnn1C
InChIInChI=1S/C13H13BrFN3O/c1-8-9(7-17-18(8)2)6-16-13(19)12-10(14)4-3-5-11(12)15/h3-5,7H,6H2,1-2H3,(H,16,19)
InChIKeyBBDIXLBJYIJLOQ-UHFFFAOYSA-N
XLogP2.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 106047246
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-fluoro-2-hydrazinylbenzamide
CID 106040117
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethoxybenzamide
CID 19571806
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-difluoropyridine-4-carboxamide
CID 103187314
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-4-hydroxybenzamide
CID 104930006
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-fluoro-6-hydroxybenzamide
CID 107015976
2,4-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19282119
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbenzamide
CID 106032732
2-bromo-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114559614
2-bromo-6-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 115678631
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-4-methoxybenzamide
CID 103860981
2-bromo-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzamide
CID 115678323

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide?
The IUPAC name of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide (CID 103861008) is 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide is Cc1c(CNC(=O)c2c(F)cccc2Br)cnn1C.
What is the InChIKey of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide?
The InChIKey is BBDIXLBJYIJLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-8-9(7-17-18(8)2)6-16-13(19)12-10(14)4-3-5-11(12)15/h3-5,7H,6H2,1-2H3,(H,16,19).
What are the key properties of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide?
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide has a molecular weight of 326.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-fluorobenzamide is sourced from PubChem (CID 103861008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).