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

C20H20N2O2 — CID 3079090

IUPAC3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCOc1ccc(-c2n[nH]c3c2CCOc2cc(C)c(C)cc2-3)cc1
InChIInChI=1S/C20H20N2O2/c1-12-10-17-18(11-13(12)2)24-9-8-16-19(21-22-20(16)17)14-4-6-15(23-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)
InChIKeyIGTUJRBXLYZCRQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.30
Rot. Bonds2

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

3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 3079090) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
PubChem CID3079090
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCOc1ccc(-c2n[nH]c3c2CCOc2cc(C)c(C)cc2-3)cc1
InChIInChI=1S/C20H20N2O2/c1-12-10-17-18(11-13(12)2)24-9-8-16-19(21-22-20(16)17)14-4-6-15(23-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)
InChIKeyIGTUJRBXLYZCRQ-UHFFFAOYSA-N
XLogP4.30
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole with MolForge

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Related Compounds

2-(5-(4-methoxyphenyl)-1H-pyrazol-3-yl)-5-methylphenol
CID 755039
4-methoxy-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]phenol
CID 867312
4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2232803
17-(4-Methoxyphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
CID 134147264
17-(4-Methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
CID 134157669
5-(oxan-4-yl)-3-(4-phenoxyphenyl)-1H-pyrazole
CID 23656797
(1)Benzopyrano(4,3-c)pyrazole, 2,4-dihydro-3-phenyl-
CID 1236282
3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrazole
CID 44546905
Cambridge id 5958138
CID 1358031
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-chlorophenyl)-9-methyl-
CID 3079084
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-
CID 3079086
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-methoxyphenyl)-9-methyl-
CID 3079088

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (CID 3079090) is 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is COc1ccc(-c2n[nH]c3c2CCOc2cc(C)c(C)cc2-3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is IGTUJRBXLYZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-10-17-18(11-13(12)2)24-9-8-16-19(21-22-20(16)17)14-4-6-15(23-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 320.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 3079090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).