2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone

C13H16N4O — CID 64783560

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccncn2)n1
InChIInChI=1S/C13H16N4O/c1-3-10(2)17-7-5-11(16-17)8-13(18)12-4-6-14-9-15-12/h4-7,9-10H,3,8H2,1-2H3
InChIKeyQZDUEKLSQRTBHC-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.07
Rot. Bonds5

About 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone

2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone (PubChem CID 64783560) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone
PubChem CID64783560
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccncn2)n1
InChIInChI=1S/C13H16N4O/c1-3-10(2)17-7-5-11(16-17)8-13(18)12-4-6-14-9-15-12/h4-7,9-10H,3,8H2,1-2H3
InChIKeyQZDUEKLSQRTBHC-UHFFFAOYSA-N
XLogP2.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 105105447
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
2-(1-propan-2-ylpyrazol-3-yl)-1-pyrazin-2-ylethanone
CID 64770824
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone
CID 65195239
1-(2-methylpyrimidin-4-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 115529731
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 114975574
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone (CID 64783560) is 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone is CCC(C)n1ccc(CC(=O)c2ccncn2)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone?
The InChIKey is QZDUEKLSQRTBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-10(2)17-7-5-11(16-17)8-13(18)12-4-6-14-9-15-12/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone has a molecular weight of 244.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone is sourced from PubChem (CID 64783560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).