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

C14H14Br2N2O2 — CID 115806110

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cccc(Br)c1C
InChIInChI=1S/C14H14Br2N2O2/c1-9-10(4-3-5-11(9)15)14(19)13-12(16)8-17-18(13)6-7-20-2/h3-5,8H,6-7H2,1-2H3
InChIKeyPTRQQSGPPVYALC-UHFFFAOYSA-N
MW402.09 g/mol
LogP3.59
Rot. Bonds5

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

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone (PubChem CID 115806110) has the molecular formula C14H14Br2N2O2 and a molecular weight of 402.09 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
PubChem CID115806110
Molecular FormulaC14H14Br2N2O2
Molecular Weight402.09 g/mol
Exact Mass399.94
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cccc(Br)c1C
InChIInChI=1S/C14H14Br2N2O2/c1-9-10(4-3-5-11(9)15)14(19)13-12(16)8-17-18(13)6-7-20-2/h3-5,8H,6-7H2,1-2H3
InChIKeyPTRQQSGPPVYALC-UHFFFAOYSA-N
XLogP3.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.09
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115806088
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 114640120
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 115805999
[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]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103125389
(3-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107957438
(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114905769
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 105131081
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 115806108
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone (CID 115806110) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone is COCCn1ncc(Br)c1C(=O)c1cccc(Br)c1C.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone?
The InChIKey is PTRQQSGPPVYALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O2/c1-9-10(4-3-5-11(9)15)14(19)13-12(16)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]-(3-bromo-2-methylphenyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone has a molecular weight of 402.09 g/mol, XLogP of 3.59, 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]-(3-bromo-2-methylphenyl)methanone is sourced from PubChem (CID 115806110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).