9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

C19H18N2O — CID 3079086

IUPAC9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1ccc(-c2n[nH]c3c2CCOc2ccc(C)cc2-3)cc1
InChIInChI=1S/C19H18N2O/c1-12-3-6-14(7-4-12)18-15-9-10-22-17-8-5-13(2)11-16(17)19(15)21-20-18/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyZAJJDIQCYUMUDG-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.30
Rot. Bonds1

About 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 3079086) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
PubChem CID3079086
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1ccc(-c2n[nH]c3c2CCOc2ccc(C)cc2-3)cc1
InChIInChI=1S/C19H18N2O/c1-12-3-6-14(7-4-12)18-15-9-10-22-17-8-5-13(2)11-16(17)19(15)21-20-18/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyZAJJDIQCYUMUDG-UHFFFAOYSA-N
XLogP4.30
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (CID 3079086) is 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is Cc1ccc(-c2n[nH]c3c2CCOc2ccc(C)cc2-3)cc1.
What is the InChIKey of 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is ZAJJDIQCYUMUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-12-3-6-14(7-4-12)18-15-9-10-22-17-8-5-13(2)11-16(17)19(15)21-20-18/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 290.37 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(4-methylphenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 3079086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).