3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide

C13H12Br2N4O2 — CID 103908065

IUPAC3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCNC(=O)Cn1cc(NC(=O)c2cc(Br)cc(Br)c2)cn1
InChIInChI=1S/C13H12Br2N4O2/c1-16-12(20)7-19-6-11(5-17-19)18-13(21)8-2-9(14)4-10(15)3-8/h2-6H,7H2,1H3,(H,16,20)(H,18,21)
InChIKeyDZHOKCSCFXKLGC-UHFFFAOYSA-N
MW416.07 g/mol
LogP2.41
Rot. Bonds4

About 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide

3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide (PubChem CID 103908065) has the molecular formula C13H12Br2N4O2 and a molecular weight of 416.07 g/mol. Its IUPAC name is 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
PubChem CID103908065
Molecular FormulaC13H12Br2N4O2
Molecular Weight416.07 g/mol
Exact Mass413.93
IUPAC Name3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCNC(=O)Cn1cc(NC(=O)c2cc(Br)cc(Br)c2)cn1
InChIInChI=1S/C13H12Br2N4O2/c1-16-12(20)7-19-6-11(5-17-19)18-13(21)8-2-9(14)4-10(15)3-8/h2-6H,7H2,1H3,(H,16,20)(H,18,21)
InChIKeyDZHOKCSCFXKLGC-UHFFFAOYSA-N
XLogP2.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 103706946
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide
CID 104852202
2-bromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 47267940
4-amino-3-hydroxy-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 107074249
2-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 60932817
2-amino-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]acetamide
CID 60946190
2-methyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-1-benzofuran-5-carboxamide
CID 134703092
4-chloro-6-methyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 81228976
2-amino-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]butanamide
CID 54863171
2-chloro-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 134710621
4-amino-2-chloro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 61103330
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide (CID 103908065) is 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide is CNC(=O)Cn1cc(NC(=O)c2cc(Br)cc(Br)c2)cn1.
What is the InChIKey of 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
The InChIKey is DZHOKCSCFXKLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N4O2/c1-16-12(20)7-19-6-11(5-17-19)18-13(21)8-2-9(14)4-10(15)3-8/h2-6H,7H2,1H3,(H,16,20)(H,18,21).
What are the key properties of 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide?
3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide has a molecular weight of 416.07 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 103908065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).