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

C13H11BrCl2N2O2 — CID 115815340

IUPAC(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H11BrCl2N2O2/c1-20-6-5-18-12(10(15)7-17-18)13(19)8-3-2-4-9(14)11(8)16/h2-4,7H,5-6H2,1H3
InChIKeyKRWCGEQYBGXQLF-UHFFFAOYSA-N
MW378.05 g/mol
LogP3.83
Rot. Bonds5

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

(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (PubChem CID 115815340) has the molecular formula C13H11BrCl2N2O2 and a molecular weight of 378.05 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
PubChem CID115815340
Molecular FormulaC13H11BrCl2N2O2
Molecular Weight378.05 g/mol
Exact Mass375.94
IUPAC Name(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H11BrCl2N2O2/c1-20-6-5-18-12(10(15)7-17-18)13(19)8-3-2-4-9(14)11(8)16/h2-4,7H,5-6H2,1H3
InChIKeyKRWCGEQYBGXQLF-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

(3-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107957438
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115815257
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802753
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115806088
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956
(2-bromo-5-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 105135470
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107537998
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972
1-benzothiophen-3-yl-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815310
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-ethylfuran-3-yl)methanone
CID 114104126
(4-bromo-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815191

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (CID 115815340) is (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is COCCn1ncc(Cl)c1C(=O)c1cccc(Br)c1Cl.
What is the InChIKey of (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The InChIKey is KRWCGEQYBGXQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O2/c1-20-6-5-18-12(10(15)7-17-18)13(19)8-3-2-4-9(14)11(8)16/h2-4,7H,5-6H2,1H3.
What are the key properties of (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]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 (3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 115815340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).