1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone

C14H14N2O2 — CID 171093600

IUPAC1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone
SMILESCC(=O)c1c2c(nn1C)-c1ccccc1OCC2
InChIInChI=1S/C14H14N2O2/c1-9(17)14-11-7-8-18-12-6-4-3-5-10(12)13(11)15-16(14)2/h3-6H,7-8H2,1-2H3
InChIKeyQVOZHMAIWDMCMO-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.22
Rot. Bonds1

About 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone

1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone (PubChem CID 171093600) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone
PubChem CID171093600
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone
SMILESCC(=O)c1c2c(nn1C)-c1ccccc1OCC2
InChIInChI=1S/C14H14N2O2/c1-9(17)14-11-7-8-18-12-6-4-3-5-10(12)13(11)15-16(14)2/h3-6H,7-8H2,1-2H3
InChIKeyQVOZHMAIWDMCMO-UHFFFAOYSA-N
XLogP2.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone (CID 171093600) is 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone is CC(=O)c1c2c(nn1C)-c1ccccc1OCC2.
What is the InChIKey of 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone?
The InChIKey is QVOZHMAIWDMCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9(17)14-11-7-8-18-12-6-4-3-5-10(12)13(11)15-16(14)2/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone?
1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone has a molecular weight of 242.28 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-3-yl)ethanone is sourced from PubChem (CID 171093600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).