1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone

C17H21BrN2O — CID 18944080

IUPAC1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone
SMILESCCCCn1nc(Cc2ccc(Br)cc2)c(C(C)=O)c1C
InChIInChI=1S/C17H21BrN2O/c1-4-5-10-20-12(2)17(13(3)21)16(19-20)11-14-6-8-15(18)9-7-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyBZFYNKLIYQANLC-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.55
Rot. Bonds6

About 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone

1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone (PubChem CID 18944080) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone
PubChem CID18944080
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone
SMILESCCCCn1nc(Cc2ccc(Br)cc2)c(C(C)=O)c1C
InChIInChI=1S/C17H21BrN2O/c1-4-5-10-20-12(2)17(13(3)21)16(19-20)11-14-6-8-15(18)9-7-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyBZFYNKLIYQANLC-UHFFFAOYSA-N
XLogP4.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone (CID 18944080) is 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone is CCCCn1nc(Cc2ccc(Br)cc2)c(C(C)=O)c1C.
What is the InChIKey of 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone?
The InChIKey is BZFYNKLIYQANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-4-5-10-20-12(2)17(13(3)21)16(19-20)11-14-6-8-15(18)9-7-14/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone?
1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone has a molecular weight of 349.27 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 18944080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).