8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

C19H18N2O — CID 3079093

IUPAC8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1cc2c(cc1C)-c1[nH]nc(-c3ccccc3)c1CCO2
InChIInChI=1S/C19H18N2O/c1-12-10-16-17(11-13(12)2)22-9-8-15-18(20-21-19(15)16)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
InChIKeyWMMDTFLRSMNFAH-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.30
Rot. Bonds1

About 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 3079093) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
PubChem CID3079093
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCc1cc2c(cc1C)-c1[nH]nc(-c3ccccc3)c1CCO2
InChIInChI=1S/C19H18N2O/c1-12-10-16-17(11-13(12)2)22-9-8-15-18(20-21-19(15)16)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
InChIKeyWMMDTFLRSMNFAH-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 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (CID 3079093) is 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is Cc1cc2c(cc1C)-c1[nH]nc(-c3ccccc3)c1CCO2.
What is the InChIKey of 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is WMMDTFLRSMNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-12-10-16-17(11-13(12)2)22-9-8-15-18(20-21-19(15)16)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
8,9-dimethyl-3-phenyl-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 8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 3079093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).