1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone

C14H15BrN2O2 — CID 114638945

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
SMILESCOCCn1ncc(Br)c1C(=O)Cc1ccccc1
InChIInChI=1S/C14H15BrN2O2/c1-19-8-7-17-14(12(15)10-16-17)13(18)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyQWAJVWZPDXPQRB-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.72
Rot. Bonds6

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone (PubChem CID 114638945) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
PubChem CID114638945
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
SMILESCOCCn1ncc(Br)c1C(=O)Cc1ccccc1
InChIInChI=1S/C14H15BrN2O2/c1-19-8-7-17-14(12(15)10-16-17)13(18)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyQWAJVWZPDXPQRB-UHFFFAOYSA-N
XLogP2.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 114640827
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
CID 115805876
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone (CID 114638945) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone is COCCn1ncc(Br)c1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone?
The InChIKey is QWAJVWZPDXPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-19-8-7-17-14(12(15)10-16-17)13(18)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone has a molecular weight of 323.19 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone is sourced from PubChem (CID 114638945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).