2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C12H11BrFN3O — CID 103856239

IUPAC2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1c(F)cccc1Br)c1cn[nH]c1
InChIInChI=1S/C12H11BrFN3O/c1-7(8-5-15-16-6-8)17-12(18)11-9(13)3-2-4-10(11)14/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyVATQQSLSWWOYAY-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.80
Rot. Bonds3

About 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 103856239) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID103856239
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1c(F)cccc1Br)c1cn[nH]c1
InChIInChI=1S/C12H11BrFN3O/c1-7(8-5-15-16-6-8)17-12(18)11-9(13)3-2-4-10(11)14/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyVATQQSLSWWOYAY-UHFFFAOYSA-N
XLogP2.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 103733626
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738
2,6-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856631
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-6-fluorobenzamide
CID 115678201
N-[(1S)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072463
N-[(1R)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072462
3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
CID 106208660
2-bromo-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856637
2-(2-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856392
5-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 113339663
2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide
CID 114559290
2-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103857029

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 103856239) is 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1c(F)cccc1Br)c1cn[nH]c1.
What is the InChIKey of 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is VATQQSLSWWOYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-7(8-5-15-16-6-8)17-12(18)11-9(13)3-2-4-10(11)14/h2-7H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 312.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 103856239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).