2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone

C15H16ClFN2O — CID 114975584

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C15H16ClFN2O/c1-3-10(2)19-8-7-11(18-19)9-14(20)15-12(16)5-4-6-13(15)17/h4-8,10H,3,9H2,1-2H3
InChIKeyBVOYMHNGZIPQON-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.07
Rot. Bonds5

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone

2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 114975584) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
PubChem CID114975584
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C15H16ClFN2O/c1-3-10(2)19-8-7-11(18-19)9-14(20)15-12(16)5-4-6-13(15)17/h4-8,10H,3,9H2,1-2H3
InChIKeyBVOYMHNGZIPQON-UHFFFAOYSA-N
XLogP4.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-4-ylethanone
CID 64783560
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)-3-methylhexan-2-one
CID 114975559
2-(5-bromopyrazin-2-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 159127585
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 114975574

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone (CID 114975584) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone is CCC(C)n1ccc(CC(=O)c2c(F)cccc2Cl)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is BVOYMHNGZIPQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-3-10(2)19-8-7-11(18-19)9-14(20)15-12(16)5-4-6-13(15)17/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 294.76 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 114975584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).