2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide

C12H11BrFN3O — CID 47364485

IUPAC2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H11BrFN3O/c1-17-7-8(6-16-17)5-15-12(18)10-3-2-9(14)4-11(10)13/h2-4,6-7H,5H2,1H3,(H,15,18)
InChIKeyANOFWJTZJOOCMD-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.25
Rot. Bonds3

About 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide

2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide (PubChem CID 47364485) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
PubChem CID47364485
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H11BrFN3O/c1-17-7-8(6-16-17)5-15-12(18)10-3-2-9(14)4-11(10)13/h2-4,6-7H,5H2,1H3,(H,15,18)
InChIKeyANOFWJTZJOOCMD-UHFFFAOYSA-N
XLogP2.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
CID 32605512
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
5-bromo-2-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292362
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
2-hydroxy-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375361
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanylbenzamide
CID 110483761
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19292310
5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 103296226
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 39891817
2-bromo-4-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292077
2-bromo-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-fluorobenzamide
CID 47028145
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide (CID 47364485) is 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide is Cn1cc(CNC(=O)c2ccc(F)cc2Br)cn1.
What is the InChIKey of 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The InChIKey is ANOFWJTZJOOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-17-7-8(6-16-17)5-15-12(18)10-3-2-9(14)4-11(10)13/h2-4,6-7H,5H2,1H3,(H,15,18).
What are the key properties of 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide has a molecular weight of 312.14 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 47364485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).