2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

C14H14ClFN2O — CID 103042869

IUPAC2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H14ClFN2O/c1-8-14(9(2)18(3)17-8)13(19)7-10-4-5-12(16)11(15)6-10/h4-6H,7H2,1-3H3
InChIKeyYNPZOZQZRXIABQ-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.25
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 103042869) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID103042869
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H14ClFN2O/c1-8-14(9(2)18(3)17-8)13(19)7-10-4-5-12(16)11(15)6-10/h4-6H,7H2,1-3H3
InChIKeyYNPZOZQZRXIABQ-UHFFFAOYSA-N
XLogP3.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 103042823
2-(3-chloro-4-fluorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 103042811
2-(5-fluoro-2-methylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105376837
2-(3,4-dichlorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 82814391
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
2-(3,4-dichlorophenyl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone
CID 106880750
2-(3,4-difluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105124609
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
2-(4-chlorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105078035
1-(3-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 103043410
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 103042869) is 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is YNPZOZQZRXIABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-8-14(9(2)18(3)17-8)13(19)7-10-4-5-12(16)11(15)6-10/h4-6H,7H2,1-3H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 280.73 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 103042869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).