benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate

C16H21N7O2 — CID 177329374

IUPACbenzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate
SMILESCN(c1cc/c(=N/N)n(N)n1)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21N7O2/c1-21(15-8-7-14(19-17)23(18)20-15)13-9-22(10-13)16(24)25-11-12-5-3-2-4-6-12/h2-8,13H,9-11,17-18H2,1H3/b19-14-
InChIKeySPSGUHXXXWWSBY-RGEXLXHISA-N
MW343.39 g/mol
LogP-0.17
Rot. Bonds4

About benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate

benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate (PubChem CID 177329374) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate
PubChem CID177329374
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Namebenzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate
SMILESCN(c1cc/c(=N/N)n(N)n1)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21N7O2/c1-21(15-8-7-14(19-17)23(18)20-15)13-9-22(10-13)16(24)25-11-12-5-3-2-4-6-12/h2-8,13H,9-11,17-18H2,1H3/b19-14-
InChIKeySPSGUHXXXWWSBY-RGEXLXHISA-N
XLogP-0.17
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate (CID 177329374) is benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate is CN(c1cc/c(=N/N)n(N)n1)C1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate?
The InChIKey is SPSGUHXXXWWSBY-RGEXLXHISA-N. The full InChI is InChI=1S/C16H21N7O2/c1-21(15-8-7-14(19-17)23(18)20-15)13-9-22(10-13)16(24)25-11-12-5-3-2-4-6-12/h2-8,13H,9-11,17-18H2,1H3/b19-14-.
What are the key properties of benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate?
benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate has a molecular weight of 343.39 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 177329374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).