[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone

C14H14Br2N2O3 — CID 115806182

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H14Br2N2O3/c1-20-6-5-18-13(11(16)8-17-18)14(19)9-3-4-12(21-2)10(15)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMKMQPPQEDVLDEI-UHFFFAOYSA-N
MW418.09 g/mol
LogP3.29
Rot. Bonds6

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone (PubChem CID 115806182) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone
PubChem CID115806182
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H14Br2N2O3/c1-20-6-5-18-13(11(16)8-17-18)14(19)9-3-4-12(21-2)10(15)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMKMQPPQEDVLDEI-UHFFFAOYSA-N
XLogP3.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-1-propylpyrazol-5-yl)-(4-methoxy-3-methylphenyl)methanone
CID 114641947
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethoxyphenyl)methanone
CID 114638798
(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114671126
[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]-(4,5-dimethylthiophen-2-yl)methanone
CID 115806034
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956
(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114905769
(4-bromo-1-methylpyrazol-5-yl)-(4-methoxy-3-methylphenyl)methanone
CID 114641952
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 114640120

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone (CID 115806182) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone is COCCn1ncc(Br)c1C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone?
The InChIKey is MKMQPPQEDVLDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-20-6-5-18-13(11(16)8-17-18)14(19)9-3-4-12(21-2)10(15)7-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone has a molecular weight of 418.09 g/mol, XLogP of 3.29, 6 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]-(3-bromo-4-methoxyphenyl)methanone is sourced from PubChem (CID 115806182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).