2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone

C16H12BrN3O — CID 105128778

IUPAC2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H12BrN3O/c17-13-6-7-14(18-10-13)8-16(21)12-9-19-20(11-12)15-4-2-1-3-5-15/h1-7,9-11H,8H2
InChIKeySIWWQLPYNZAUQZ-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.46
Rot. Bonds4

About 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone

2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 105128778) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone
PubChem CID105128778
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H12BrN3O/c17-13-6-7-14(18-10-13)8-16(21)12-9-19-20(11-12)15-4-2-1-3-5-15/h1-7,9-11H,8H2
InChIKeySIWWQLPYNZAUQZ-UHFFFAOYSA-N
XLogP3.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105103146
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
1-(1-phenylpyrazol-4-yl)-2-pyridin-3-ylethanone
CID 105127838
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
5-bromo-N-(1-phenylpyrazol-4-yl)pyridine-2-carboxamide
CID 99816223
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 79786650
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone
CID 104799261

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone (CID 105128778) is 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone is O=C(Cc1ccc(Br)cn1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is SIWWQLPYNZAUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-13-6-7-14(18-10-13)8-16(21)12-9-19-20(11-12)15-4-2-1-3-5-15/h1-7,9-11H,8H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 342.20 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105128778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).