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

C20H27N5O2 — CID 4035373

IUPAC1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESO=[N+]([O-])c1ccccc1-n1nc(CCN2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C20H27N5O2/c26-25(27)19-10-3-2-9-18(19)24-20-16(8-4-5-12-21-20)17(22-24)11-15-23-13-6-1-7-14-23/h2-3,9-10,21H,1,4-8,11-15H2
InChIKeyLGZHKUISWDYYTN-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.56
Rot. Bonds5

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

1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4035373) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4035373
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESO=[N+]([O-])c1ccccc1-n1nc(CCN2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C20H27N5O2/c26-25(27)19-10-3-2-9-18(19)24-20-16(8-4-5-12-21-20)17(22-24)11-15-23-13-6-1-7-14-23/h2-3,9-10,21H,1,4-8,11-15H2
InChIKeyLGZHKUISWDYYTN-UHFFFAOYSA-N
XLogP3.56
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4035373) is 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is O=[N+]([O-])c1ccccc1-n1nc(CCN2CCCCC2)c2c1NCCCC2.
What is the InChIKey of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is LGZHKUISWDYYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-25(27)19-10-3-2-9-18(19)24-20-16(8-4-5-12-21-20)17(22-24)11-15-23-13-6-1-7-14-23/h2-3,9-10,21H,1,4-8,11-15H2.
What are the key properties of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 369.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4035373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).