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

C14H14BrClN2O2 — CID 115806088

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cccc(C)c1Cl
InChIInChI=1S/C14H14BrClN2O2/c1-9-4-3-5-10(12(9)16)14(19)13-11(15)8-17-18(13)6-7-20-2/h3-5,8H,6-7H2,1-2H3
InChIKeyXPFVKARWNCJSTP-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.48
Rot. Bonds5

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

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone (PubChem CID 115806088) has the molecular formula C14H14BrClN2O2 and a molecular weight of 357.64 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
PubChem CID115806088
Molecular FormulaC14H14BrClN2O2
Molecular Weight357.64 g/mol
Exact Mass355.99
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cccc(C)c1Cl
InChIInChI=1S/C14H14BrClN2O2/c1-9-4-3-5-10(12(9)16)14(19)13-11(15)8-17-18(13)6-7-20-2/h3-5,8H,6-7H2,1-2H3
InChIKeyXPFVKARWNCJSTP-UHFFFAOYSA-N
XLogP3.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115815257
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115804288
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956
(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815340
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972
(4-bromo-1-methylpyrazol-5-yl)-(2-chloro-3-methylphenyl)methanone
CID 115814983
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 115805999
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 114640120
(3-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107957438
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 115806108
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103125389

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone (CID 115806088) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone is COCCn1ncc(Br)c1C(=O)c1cccc(C)c1Cl.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone?
The InChIKey is XPFVKARWNCJSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2/c1-9-4-3-5-10(12(9)16)14(19)13-11(15)8-17-18(13)6-7-20-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone has a molecular weight of 357.64 g/mol, XLogP of 3.48, 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-chloro-3-methylphenyl)methanone is sourced from PubChem (CID 115806088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).