1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone

C13H12BrClN2O2 — CID 105130160

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone
SMILESCCn1ncc(Br)c1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H12BrClN2O2/c1-2-17-13(11(14)7-16-17)12(18)8-19-10-5-3-9(15)4-6-10/h3-7H,2,8H2,1H3
InChIKeyOOHLSCQSCARIEQ-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.58
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone

1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone (PubChem CID 105130160) has the molecular formula C13H12BrClN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone
PubChem CID105130160
Molecular FormulaC13H12BrClN2O2
Molecular Weight343.61 g/mol
Exact Mass341.98
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone
SMILESCCn1ncc(Br)c1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H12BrClN2O2/c1-2-17-13(11(14)7-16-17)12(18)8-19-10-5-3-9(15)4-6-10/h3-7H,2,8H2,1H3
InChIKeyOOHLSCQSCARIEQ-UHFFFAOYSA-N
XLogP3.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-2-methoxyethanone
CID 114639502
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-pyridinyl)methanone
CID 114641629
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
(2-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 107996691
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114640394
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
2-(4-chlorophenoxy)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19454239
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734
2-(4-chlorophenoxy)-1-(1-methylpyrazol-3-yl)ethanone
CID 103133858
(3-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114642070
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-2-ylmethanone
CID 114639327
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543833

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone (CID 105130160) is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone is CCn1ncc(Br)c1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone?
The InChIKey is OOHLSCQSCARIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2/c1-2-17-13(11(14)7-16-17)12(18)8-19-10-5-3-9(15)4-6-10/h3-7H,2,8H2,1H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone?
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone has a molecular weight of 343.61 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 105130160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).