3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide

C13H12BrFN4O2 — CID 103706946

IUPAC3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCNC(=O)Cn1cc(NC(=O)c2ccc(F)c(Br)c2)cn1
InChIInChI=1S/C13H12BrFN4O2/c1-16-12(20)7-19-6-9(5-17-19)18-13(21)8-2-3-11(15)10(14)4-8/h2-6H,7H2,1H3,(H,16,20)(H,18,21)
InChIKeyJDXVHRPDIAQJDP-UHFFFAOYSA-N
MW355.17 g/mol
LogP1.78
Rot. Bonds4

About 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide

3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide (PubChem CID 103706946) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
PubChem CID103706946
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCNC(=O)Cn1cc(NC(=O)c2ccc(F)c(Br)c2)cn1
InChIInChI=1S/C13H12BrFN4O2/c1-16-12(20)7-19-6-9(5-17-19)18-13(21)8-2-3-11(15)10(14)4-8/h2-6H,7H2,1H3,(H,16,20)(H,18,21)
InChIKeyJDXVHRPDIAQJDP-UHFFFAOYSA-N
XLogP1.78
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 103908065
2-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 60932817
4-amino-3-hydroxy-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 107074249
2-bromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 47267940
methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 81422798
2-methyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-1-benzofuran-5-carboxamide
CID 134703092
2-chloro-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 134710621
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3,4-difluorobenzamide
CID 49092977
3-bromo-4-fluoro-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 103710619
3-bromo-4-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103706997
2-amino-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]acetamide
CID 60946190
3-bromo-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
CID 103706313

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide (CID 103706946) is 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide is CNC(=O)Cn1cc(NC(=O)c2ccc(F)c(Br)c2)cn1.
What is the InChIKey of 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
The InChIKey is JDXVHRPDIAQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c1-16-12(20)7-19-6-9(5-17-19)18-13(21)8-2-3-11(15)10(14)4-8/h2-6H,7H2,1H3,(H,16,20)(H,18,21).
What are the key properties of 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide has a molecular weight of 355.17 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 103706946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).