2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone

C13H15BrN4O — CID 115529670

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1ccnc(C)n1
InChIInChI=1S/C13H15BrN4O/c1-4-18-11(13(14)8(2)17-18)7-12(19)10-5-6-15-9(3)16-10/h5-6H,4,7H2,1-3H3
InChIKeyOLMWQUWNZAXSIV-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.50
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone (PubChem CID 115529670) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
PubChem CID115529670
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1ccnc(C)n1
InChIInChI=1S/C13H15BrN4O/c1-4-18-11(13(14)8(2)17-18)7-12(19)10-5-6-15-9(3)16-10/h5-6H,4,7H2,1-3H3
InChIKeyOLMWQUWNZAXSIV-UHFFFAOYSA-N
XLogP2.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114980278
1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116550914
1-(2-methylpyrimidin-4-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 115529731
2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
CID 130867076
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,4-difluoro-5-methylphenyl)ethanone
CID 114980268
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
2-(5-bromo-2-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 104799331
1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one
CID 115495376
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 113329351
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
2-(1-methylimidazol-2-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529672
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone (CID 115529670) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone is CCn1nc(C)c(Br)c1CC(=O)c1ccnc(C)n1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone?
The InChIKey is OLMWQUWNZAXSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-4-18-11(13(14)8(2)17-18)7-12(19)10-5-6-15-9(3)16-10/h5-6H,4,7H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone has a molecular weight of 323.19 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 115529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).