tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C17H26BrN5O2 — CID 152977216

IUPACtert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESC=NCc1c(Br)nn(C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c1N
InChIInChI=1S/C17H26BrN5O2/c1-16(2,3)25-15(24)22-6-5-17(10-22)7-11(8-17)23-14(19)12(9-20-4)13(18)21-23/h11H,4-10,19H2,1-3H3
InChIKeyUTQWGKBKORHMJK-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 152977216) has the molecular formula C17H26BrN5O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID152977216
Molecular FormulaC17H26BrN5O2
Molecular Weight412.33 g/mol
Exact Mass411.13
IUPAC Nametert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESC=NCc1c(Br)nn(C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c1N
InChIInChI=1S/C17H26BrN5O2/c1-16(2,3)25-15(24)22-6-5-17(10-22)7-11(8-17)23-14(19)12(9-20-4)13(18)21-23/h11H,4-10,19H2,1-3H3
InChIKeyUTQWGKBKORHMJK-UHFFFAOYSA-N
XLogP3.39
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 152977216) is tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is C=NCc1c(Br)nn(C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)c1N.
What is the InChIKey of tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is UTQWGKBKORHMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN5O2/c1-16(2,3)25-15(24)22-6-5-17(10-22)7-11(8-17)23-14(19)12(9-20-4)13(18)21-23/h11H,4-10,19H2,1-3H3.
What are the key properties of tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 152977216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).