2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone

C17H20N2O2 — CID 114984040

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C17H20N2O2/c1-3-19-15(10-12(2)18-19)16(20)11-17-14-7-5-4-6-13(14)8-9-21-17/h4-7,10,17H,3,8-9,11H2,1-2H3
InChIKeyOAKCEXIMGJZLBY-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.10
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone (PubChem CID 114984040) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
PubChem CID114984040
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C17H20N2O2/c1-3-19-15(10-12(2)18-19)16(20)11-17-14-7-5-4-6-13(14)8-9-21-17/h4-7,10,17H,3,8-9,11H2,1-2H3
InChIKeyOAKCEXIMGJZLBY-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
CID 50959356
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
CID 114984049
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114984021
1-(3-amino-5-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116597181
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
CID 114984047
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977069
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 75394584
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79723675

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone (CID 114984040) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone is CCn1nc(C)cc1C(=O)CC1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The InChIKey is OAKCEXIMGJZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-19-15(10-12(2)18-19)16(20)11-17-14-7-5-4-6-13(14)8-9-21-17/h4-7,10,17H,3,8-9,11H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone has a molecular weight of 284.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114984040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).