[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone

C13H14BrN3O2 — CID 114640120

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cccc(C)n1
InChIInChI=1S/C13H14BrN3O2/c1-9-4-3-5-11(16-9)13(18)12-10(14)8-15-17(12)6-7-19-2/h3-5,8H,6-7H2,1-2H3
InChIKeyYXTCBLAMBITRSO-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.23
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 114640120) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID114640120
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cccc(C)n1
InChIInChI=1S/C13H14BrN3O2/c1-9-4-3-5-11(16-9)13(18)12-10(14)8-15-17(12)6-7-19-2/h3-5,8H,6-7H2,1-2H3
InChIKeyYXTCBLAMBITRSO-UHFFFAOYSA-N
XLogP2.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115806088
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 115806108
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 105131081
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 115805999
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethoxyphenyl)methanone
CID 114638798
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
CID 105131103
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone (CID 114640120) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone is COCCn1ncc(Br)c1C(=O)c1cccc(C)n1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is YXTCBLAMBITRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9-4-3-5-11(16-9)13(18)12-10(14)8-15-17(12)6-7-19-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 324.18 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 114640120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).