2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone

C13H18N4O — CID 65195239

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2cnn(C)c2)n1
InChIInChI=1S/C13H18N4O/c1-4-10(2)17-6-5-12(15-17)7-13(18)11-8-14-16(3)9-11/h5-6,8-10H,4,7H2,1-3H3
InChIKeyXWYFYUISDKJVCP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.01
Rot. Bonds5

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone

2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 65195239) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID65195239
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2cnn(C)c2)n1
InChIInChI=1S/C13H18N4O/c1-4-10(2)17-6-5-12(15-17)7-13(18)11-8-14-16(3)9-11/h5-6,8-10H,4,7H2,1-3H3
InChIKeyXWYFYUISDKJVCP-UHFFFAOYSA-N
XLogP2.01
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 114975578
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-(3-chloro-4-iodophenyl)ethanone
CID 103214153
1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116581979
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone
CID 103450477
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone (CID 65195239) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone is CCC(C)n1ccc(CC(=O)c2cnn(C)c2)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is XWYFYUISDKJVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-10(2)17-6-5-12(15-17)7-13(18)11-8-14-16(3)9-11/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 246.31 g/mol, XLogP of 2.01, 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-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 65195239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).