tert-butyl 4-amino-3-iodoindazole-1-carboxylate

C12H14IN3O2 — CID 121229033

IUPACtert-butyl 4-amino-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2c(N)cccc21
InChIInChI=1S/C12H14IN3O2/c1-12(2,3)18-11(17)16-8-6-4-5-7(14)9(8)10(13)15-16/h4-6H,14H2,1-3H3
InChIKeyOPJZMIORFWZRKT-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.01
Rot. Bonds

About tert-butyl 4-amino-3-iodoindazole-1-carboxylate

tert-butyl 4-amino-3-iodoindazole-1-carboxylate (PubChem CID 121229033) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is tert-butyl 4-amino-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-iodoindazole-1-carboxylate
PubChem CID121229033
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC Nametert-butyl 4-amino-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2c(N)cccc21
InChIInChI=1S/C12H14IN3O2/c1-12(2,3)18-11(17)16-8-6-4-5-7(14)9(8)10(13)15-16/h4-6H,14H2,1-3H3
InChIKeyOPJZMIORFWZRKT-UHFFFAOYSA-N
XLogP3.01
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-amino-3-iodoindazole-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-amino-3-(3-hydroxypropyl)indazole-1-carboxylate
CID 143638302
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
CID 143150338
tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
CID 137198208
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
CID 139994627
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-iodoindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-iodoindazole-1-carboxylate (CID 121229033) is tert-butyl 4-amino-3-iodoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-iodoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-iodoindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(I)c2c(N)cccc21.
What is the InChIKey of tert-butyl 4-amino-3-iodoindazole-1-carboxylate?
The InChIKey is OPJZMIORFWZRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2/c1-12(2,3)18-11(17)16-8-6-4-5-7(14)9(8)10(13)15-16/h4-6H,14H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-iodoindazole-1-carboxylate?
tert-butyl 4-amino-3-iodoindazole-1-carboxylate has a molecular weight of 359.17 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 121229033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).