[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone

C13H11BrCl2N2O2 — CID 115805956

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H11BrCl2N2O2/c1-20-6-5-18-12(8(14)7-17-18)13(19)11-9(15)3-2-4-10(11)16/h2-4,7H,5-6H2,1H3
InChIKeyNTDRAUMIBMQTOP-UHFFFAOYSA-N
MW378.05 g/mol
LogP3.83
Rot. Bonds5

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

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone (PubChem CID 115805956) has the molecular formula C13H11BrCl2N2O2 and a molecular weight of 378.05 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
PubChem CID115805956
Molecular FormulaC13H11BrCl2N2O2
Molecular Weight378.05 g/mol
Exact Mass375.94
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H11BrCl2N2O2/c1-20-6-5-18-12(8(14)7-17-18)13(19)11-9(15)3-2-4-10(11)16/h2-4,7H,5-6H2,1H3
InChIKeyNTDRAUMIBMQTOP-UHFFFAOYSA-N
XLogP3.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.05
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115806088
(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815340
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 115806108
(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114671126
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 114640120
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 105131081
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 114640827
(3-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107957438
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethoxyphenyl)methanone
CID 114638798
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone (CID 115805956) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone is COCCn1ncc(Br)c1C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone?
The InChIKey is NTDRAUMIBMQTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O2/c1-20-6-5-18-12(8(14)7-17-18)13(19)11-9(15)3-2-4-10(11)16/h2-4,7H,5-6H2,1H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone has a molecular weight of 378.05 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 115805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).