1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine

C15H20N4 — CID 135456863

IUPAC1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine
SMILESc1ccc(N2CC/C(=N\C3=NCCCCC3)N2)cc1
InChIInChI=1S/C15H20N4/c1-3-7-13(8-4-1)19-12-10-15(18-19)17-14-9-5-2-6-11-16-14/h1,3-4,7-8H,2,5-6,9-12H2,(H,16,17,18)
InChIKeyJQFWBVSMWRKTMN-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.77
Rot. Bonds1

About 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine

1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine (PubChem CID 135456863) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine.

Molecular Properties

Compound Name1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine
PubChem CID135456863
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine
SMILESc1ccc(N2CC/C(=N\C3=NCCCCC3)N2)cc1
InChIInChI=1S/C15H20N4/c1-3-7-13(8-4-1)19-12-10-15(18-19)17-14-9-5-2-6-11-16-14/h1,3-4,7-8H,2,5-6,9-12H2,(H,16,17,18)
InChIKeyJQFWBVSMWRKTMN-UHFFFAOYSA-N
XLogP2.77
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine?
The IUPAC name of 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine (CID 135456863) is 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine.
What is the SMILES notation for 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine?
The canonical SMILES for 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine is c1ccc(N2CC/C(=N\C3=NCCCCC3)N2)cc1.
What is the InChIKey of 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine?
The InChIKey is JQFWBVSMWRKTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-3-7-13(8-4-1)19-12-10-15(18-19)17-14-9-5-2-6-11-16-14/h1,3-4,7-8H,2,5-6,9-12H2,(H,16,17,18).
What are the key properties of 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine?
1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine has a molecular weight of 256.35 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pyrazolidin-3-imine is sourced from PubChem (CID 135456863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).