2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one

C14H13BrN2O2 — CID 114265866

IUPAC2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one
SMILESCC(=O)c1cnn(C(C)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrN2O2/c1-9(17-8-12(7-16-17)10(2)18)14(19)11-3-5-13(15)6-4-11/h3-9H,1-2H3
InChIKeyTYSRGMKFPPNABR-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one

2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one (PubChem CID 114265866) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one
PubChem CID114265866
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one
SMILESCC(=O)c1cnn(C(C)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrN2O2/c1-9(17-8-12(7-16-17)10(2)18)14(19)11-3-5-13(15)6-4-11/h3-9H,1-2H3
InChIKeyTYSRGMKFPPNABR-UHFFFAOYSA-N
XLogP3.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one?
The IUPAC name of 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one (CID 114265866) is 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one.
What is the SMILES notation for 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one?
The canonical SMILES for 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one is CC(=O)c1cnn(C(C)C(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one?
The InChIKey is TYSRGMKFPPNABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9(17-8-12(7-16-17)10(2)18)14(19)11-3-5-13(15)6-4-11/h3-9H,1-2H3.
What are the key properties of 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one?
2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one has a molecular weight of 321.17 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one is sourced from PubChem (CID 114265866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).