4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one

C13H13BrN2O — CID 54910023

IUPAC4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one
SMILESO=C(CCCn1cc(Br)cn1)c1ccccc1
InChIInChI=1S/C13H13BrN2O/c14-12-9-15-16(10-12)8-4-7-13(17)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyDCNVMJJQEUFBEQ-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.31
Rot. Bonds5

About 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one

4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one (PubChem CID 54910023) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one
PubChem CID54910023
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one
SMILESO=C(CCCn1cc(Br)cn1)c1ccccc1
InChIInChI=1S/C13H13BrN2O/c14-12-9-15-16(10-12)8-4-7-13(17)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyDCNVMJJQEUFBEQ-UHFFFAOYSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
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2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
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4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid
CID 122033697
3-(4-bromopyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19561636
1,15-diphenylpentadecane-1,15-dione
CID 159981687
3-(4-bromopyrazol-1-yl)propylazanium
CID 7019325
4-bromo-1-(3-chloropropyl)pyrazole
CID 61036423
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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one (CID 54910023) is 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one is O=C(CCCn1cc(Br)cn1)c1ccccc1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one?
The InChIKey is DCNVMJJQEUFBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-12-9-15-16(10-12)8-4-7-13(17)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one?
4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one has a molecular weight of 293.16 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 54910023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).