1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one

C15H16BrClN2O — CID 105129160

IUPAC1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
SMILESCc1nn(C)c(C)c1CC(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C15H16BrClN2O/c1-9-14(10(2)19(3)18-9)8-13(20)6-11-4-5-12(16)7-15(11)17/h4-5,7H,6,8H2,1-3H3
InChIKeyATTNHPQRYJXUBF-UHFFFAOYSA-N
MW355.66 g/mol
LogP3.81
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one

1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one (PubChem CID 105129160) has the molecular formula C15H16BrClN2O and a molecular weight of 355.66 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
PubChem CID105129160
Molecular FormulaC15H16BrClN2O
Molecular Weight355.66 g/mol
Exact Mass354.01
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
SMILESCc1nn(C)c(C)c1CC(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C15H16BrClN2O/c1-9-14(10(2)19(3)18-9)8-13(20)6-11-4-5-12(16)7-15(11)17/h4-5,7H,6,8H2,1-3H3
InChIKeyATTNHPQRYJXUBF-UHFFFAOYSA-N
XLogP3.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.66
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105088436
[1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]hydrazine
CID 105335286
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153
N-(4-bromo-2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24665858
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951684
1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one
CID 113471183
1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105107531
5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
CID 105093132
2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476879
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
CID 105083092
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46513607
1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964053

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one (CID 105129160) is 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one is Cc1nn(C)c(C)c1CC(=O)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one?
The InChIKey is ATTNHPQRYJXUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2O/c1-9-14(10(2)19(3)18-9)8-13(20)6-11-4-5-12(16)7-15(11)17/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one?
1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one has a molecular weight of 355.66 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one is sourced from PubChem (CID 105129160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).