2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone

C17H20N2O2 — CID 82869926

IUPAC2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone
SMILESCn1ccc(CC(=O)C2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C17H20N2O2/c1-19-10-7-15(18-19)13-16(20)17(8-11-21-12-9-17)14-5-3-2-4-6-14/h2-7,10H,8-9,11-13H2,1H3
InChIKeyQETHRLVCJLXJGB-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.28
Rot. Bonds4

About 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone

2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone (PubChem CID 82869926) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone
PubChem CID82869926
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone
SMILESCn1ccc(CC(=O)C2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C17H20N2O2/c1-19-10-7-15(18-19)13-16(20)17(8-11-21-12-9-17)14-5-3-2-4-6-14/h2-7,10H,8-9,11-13H2,1H3
InChIKeyQETHRLVCJLXJGB-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 116748665
2-phenyl-1-(4-phenyloxan-4-yl)ethanone
CID 63082189
2-(1-methyltriazol-4-yl)-1-(1-phenylcyclopropyl)ethanone
CID 107047017
1-[1-(dimethylamino)cycloheptyl]-2-(1-methylpyrazol-3-yl)ethanone
CID 82869126
1-(4-phenyloxan-4-yl)hex-4-yn-1-one
CID 104803194
5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one
CID 83157696
1-hydroxy-3-(1-methylpyrazol-3-yl)-1-phenylpropan-2-one
CID 103458285
4-(aminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]oxane-4-carboxamide
CID 106104420
1-(2-amino-1-methylcyclopentyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 116607236
2-(1-methylpyrazol-3-yl)-1-(oxolan-3-yl)ethanone
CID 82868765
4-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]oxane-4-carboxamide
CID 146085454
1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82869464

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone (CID 82869926) is 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone is Cn1ccc(CC(=O)C2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone?
The InChIKey is QETHRLVCJLXJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19-10-7-15(18-19)13-16(20)17(8-11-21-12-9-17)14-5-3-2-4-6-14/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone?
2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone has a molecular weight of 284.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone is sourced from PubChem (CID 82869926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).