1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone

C18H13BrN2O2 — CID 1214642

IUPAC1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13BrN2O2/c1-12(22)17-16(18(23)13-6-3-2-4-7-13)11-21(20-17)15-9-5-8-14(19)10-15/h2-11H,1H3
InChIKeyOVSLNAOEBVZEQQ-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone

1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone (PubChem CID 1214642) has the molecular formula C18H13BrN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone
PubChem CID1214642
Molecular FormulaC18H13BrN2O2
Molecular Weight369.22 g/mol
Exact Mass368.02
IUPAC Name1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13BrN2O2/c1-12(22)17-16(18(23)13-6-3-2-4-7-13)11-21(20-17)15-9-5-8-14(19)10-15/h2-11H,1H3
InChIKeyOVSLNAOEBVZEQQ-UHFFFAOYSA-N
XLogP4.07
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone (CID 1214642) is 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone?
The InChIKey is OVSLNAOEBVZEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O2/c1-12(22)17-16(18(23)13-6-3-2-4-7-13)11-21(20-17)15-9-5-8-14(19)10-15/h2-11H,1H3.
What are the key properties of 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone?
1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone has a molecular weight of 369.22 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 1214642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).