3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C20H20N4O2 — CID 3969103

IUPAC3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESO=[N+]([O-])c1ccccc1-n1nc(Cc2ccccc2)c2c1NCCCC2
InChIInChI=1S/C20H20N4O2/c25-24(26)19-12-5-4-11-18(19)23-20-16(10-6-7-13-21-20)17(22-23)14-15-8-2-1-3-9-15/h1-5,8-9,11-12,21H,6-7,10,13-14H2
InChIKeyFQEKYQJNVVXDNV-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.12
Rot. Bonds4

About 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3969103) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3969103
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESO=[N+]([O-])c1ccccc1-n1nc(Cc2ccccc2)c2c1NCCCC2
InChIInChI=1S/C20H20N4O2/c25-24(26)19-12-5-4-11-18(19)23-20-16(10-6-7-13-21-20)17(22-23)14-15-8-2-1-3-9-15/h1-5,8-9,11-12,21H,6-7,10,13-14H2
InChIKeyFQEKYQJNVVXDNV-UHFFFAOYSA-N
XLogP4.12
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4669775
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4035373
3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4566303
3-[(2-methoxyphenyl)methyl]-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4655842
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3450756
3-benzyl-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3934438
3-benzyl-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5145052
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4602513
3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4015983
1-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4664770
3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5205012

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3969103) is 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is O=[N+]([O-])c1ccccc1-n1nc(Cc2ccccc2)c2c1NCCCC2.
What is the InChIKey of 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is FQEKYQJNVVXDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-24(26)19-12-5-4-11-18(19)23-20-16(10-6-7-13-21-20)17(22-23)14-15-8-2-1-3-9-15/h1-5,8-9,11-12,21H,6-7,10,13-14H2.
What are the key properties of 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 348.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3969103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).