[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone

C16H17BrN2O2 — CID 114640839

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1CCc2ccccc21
InChIInChI=1S/C16H17BrN2O2/c1-21-9-8-19-15(14(17)10-18-19)16(20)13-7-6-11-4-2-3-5-12(11)13/h2-5,10,13H,6-9H2,1H3
InChIKeyWKXKYBPEXZNGRG-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.20
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone (PubChem CID 114640839) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone
PubChem CID114640839
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1CCc2ccccc21
InChIInChI=1S/C16H17BrN2O2/c1-21-9-8-19-15(14(17)10-18-19)16(20)13-7-6-11-4-2-3-5-12(11)13/h2-5,10,13H,6-9H2,1H3
InChIKeyWKXKYBPEXZNGRG-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 114640827
(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1H-inden-1-yl)methanone
CID 114640840
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 114640744
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
CID 114640693
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114640383
2,3-dihydro-1H-inden-1-yl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640841
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone
CID 114641450
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-methoxyethanone
CID 114642587
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455751

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone (CID 114640839) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone is COCCn1ncc(Br)c1C(=O)C1CCc2ccccc21.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone?
The InChIKey is WKXKYBPEXZNGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-21-9-8-19-15(14(17)10-18-19)16(20)13-7-6-11-4-2-3-5-12(11)13/h2-5,10,13H,6-9H2,1H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone has a molecular weight of 349.23 g/mol, XLogP of 3.20, 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]-(2,3-dihydro-1H-inden-1-yl)methanone is sourced from PubChem (CID 114640839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).