3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide

C17H16BrN5O2 — CID 135753081

IUPAC3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)
InChIKeyHOVSHLIABPDKFC-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.84
Rot. Bonds4

About 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide

3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 135753081) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
PubChem CID135753081
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)
InChIKeyHOVSHLIABPDKFC-UHFFFAOYSA-N
XLogP2.84
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide (CID 135753081) is 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide is CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is HOVSHLIABPDKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24).
What are the key properties of 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide?
3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 402.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 135753081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).