3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide

C18H18BrN5O2 — CID 135753232

IUPAC3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C18H18BrN5O2/c1-3-5-14-10-16(25)22-18(20-14)24-15(8-11(2)23-24)21-17(26)12-6-4-7-13(19)9-12/h4,6-10H,3,5H2,1-2H3,(H,21,26)(H,20,22,25)
InChIKeyJKZDWRAPGDJLEU-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.23
Rot. Bonds5

About 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide

3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide (PubChem CID 135753232) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
PubChem CID135753232
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C18H18BrN5O2/c1-3-5-14-10-16(25)22-18(20-14)24-15(8-11(2)23-24)21-17(26)12-6-4-7-13(19)9-12/h4,6-10H,3,5H2,1-2H3,(H,21,26)(H,20,22,25)
InChIKeyJKZDWRAPGDJLEU-UHFFFAOYSA-N
XLogP3.23
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753233
3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605047
4-fluoro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753227
4-methoxy-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753214
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-methoxybenzamide
CID 135753062
3-(dimethylamino)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 136636843
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-3-bromobenzamide
CID 3343842
3-methyl-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135870125
(E)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide
CID 135753195
ethyl 2-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
CID 135753198
2-(4-fluorophenyl)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135753272
(2R)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-2-phenylbutanamide
CID 135551420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide (CID 135753232) is 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide is CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide?
The InChIKey is JKZDWRAPGDJLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-3-5-14-10-16(25)22-18(20-14)24-15(8-11(2)23-24)21-17(26)12-6-4-7-13(19)9-12/h4,6-10H,3,5H2,1-2H3,(H,21,26)(H,20,22,25).
What are the key properties of 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide?
3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide has a molecular weight of 416.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 135753232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).