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

C13H11Br2FN2O2 — CID 114905769

IUPAC(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H11Br2FN2O2/c1-20-5-4-18-12(10(15)7-17-18)13(19)9-3-2-8(14)6-11(9)16/h2-3,6-7H,4-5H2,1H3
InChIKeyWVQAPPDDIVIGKT-UHFFFAOYSA-N
MW406.05 g/mol
LogP3.42
Rot. Bonds5

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

(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone (PubChem CID 114905769) has the molecular formula C13H11Br2FN2O2 and a molecular weight of 406.05 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
PubChem CID114905769
Molecular FormulaC13H11Br2FN2O2
Molecular Weight406.05 g/mol
Exact Mass403.92
IUPAC Name(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H11Br2FN2O2/c1-20-5-4-18-12(10(15)7-17-18)13(19)9-3-2-8(14)6-11(9)16/h2-3,6-7H,4-5H2,1H3
InChIKeyWVQAPPDDIVIGKT-UHFFFAOYSA-N
XLogP3.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.05
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 115805999
(5-bromo-2-fluorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114894379
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115806088
[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-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815191
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 115806182
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103125389
(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107537998
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone (CID 114905769) is (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone is COCCn1ncc(Br)c1C(=O)c1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The InChIKey is WVQAPPDDIVIGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2FN2O2/c1-20-5-4-18-12(10(15)7-17-18)13(19)9-3-2-8(14)6-11(9)16/h2-3,6-7H,4-5H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone has a molecular weight of 406.05 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 114905769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).