3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C20H20N4O3 — CID 3929413

IUPAC3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H20N4O3/c1-27-17-6-4-5-14(13-17)19-18-7-2-3-12-21-20(18)23(22-19)15-8-10-16(11-9-15)24(25)26/h4-6,8-11,13,21H,2-3,7,12H2,1H3
InChIKeyRMYTUYPAQYYEBU-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.20
Rot. Bonds4

About 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3929413) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3929413
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H20N4O3/c1-27-17-6-4-5-14(13-17)19-18-7-2-3-12-21-20(18)23(22-19)15-8-10-16(11-9-15)24(25)26/h4-6,8-11,13,21H,2-3,7,12H2,1H3
InChIKeyRMYTUYPAQYYEBU-UHFFFAOYSA-N
XLogP4.20
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4270840
3-(3-methoxyphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5032322
3-(3-chlorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4019238
3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3932707
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545150
3-(3-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3574526
3-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4020676
1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538092
3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4597685
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3977097

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3929413) is 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c3c2CCCCN3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is RMYTUYPAQYYEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-17-6-4-5-14(13-17)19-18-7-2-3-12-21-20(18)23(22-19)15-8-10-16(11-9-15)24(25)26/h4-6,8-11,13,21H,2-3,7,12H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 364.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3929413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).