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

C21H18BrN5O2S — CID 136605047

IUPAC3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C21H18BrN5O2S/c1-2-5-15-11-19(28)25-21(23-15)27-18(12-16(26-27)17-8-4-9-30-17)24-20(29)13-6-3-7-14(22)10-13/h3-4,6-12H,2,5H2,1H3,(H,24,29)(H,23,25,28)
InChIKeyLJMSMYFEZJQSOE-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.65
Rot. Bonds6

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

3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605047) has the molecular formula C21H18BrN5O2S and a molecular weight of 484.38 g/mol. Its IUPAC name is 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
PubChem CID136605047
Molecular FormulaC21H18BrN5O2S
Molecular Weight484.38 g/mol
Exact Mass483.04
IUPAC Name3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C21H18BrN5O2S/c1-2-5-15-11-19(28)25-21(23-15)27-18(12-16(26-27)17-8-4-9-30-17)24-20(29)13-6-3-7-14(22)10-13/h3-4,6-12H,2,5H2,1H3,(H,24,29)(H,23,25,28)
InChIKeyLJMSMYFEZJQSOE-UHFFFAOYSA-N
XLogP4.65
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethyl-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605024
5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605055
3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753232
2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]propanamide
CID 136605017
4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136604869
ethyl 2-oxo-2-[[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]acetate
CID 136605144
N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide
CID 136605106
4-(diethylsulfamoyl)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136604954
3-cyclohexyl-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]propanamide
CID 136605009
N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
CID 136604958
3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136636628
4-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753233

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605047) is 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The InChIKey is LJMSMYFEZJQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2S/c1-2-5-15-11-19(28)25-21(23-15)27-18(12-16(26-27)17-8-4-9-30-17)24-20(29)13-6-3-7-14(22)10-13/h3-4,6-12H,2,5H2,1H3,(H,24,29)(H,23,25,28).
What are the key properties of 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 484.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136605047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).