tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate

C14H16IN3O3 — CID 151773141

IUPACtert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate
SMILESCC(=O)n1nc(C(=O)OC(C)(C)C)c2c(N)c(I)ccc21
InChIInChI=1S/C14H16IN3O3/c1-7(19)18-9-6-5-8(15)11(16)10(9)12(17-18)13(20)21-14(2,3)4/h5-6H,16H2,1-4H3
InChIKeyRSZWLEBOTHYNJU-UHFFFAOYSA-N
MW401.20 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate

tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate (PubChem CID 151773141) has the molecular formula C14H16IN3O3 and a molecular weight of 401.20 g/mol. Its IUPAC name is tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate
PubChem CID151773141
Molecular FormulaC14H16IN3O3
Molecular Weight401.20 g/mol
Exact Mass401.02
IUPAC Nametert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate
SMILESCC(=O)n1nc(C(=O)OC(C)(C)C)c2c(N)c(I)ccc21
InChIInChI=1S/C14H16IN3O3/c1-7(19)18-9-6-5-8(15)11(16)10(9)12(17-18)13(20)21-14(2,3)4/h5-6H,16H2,1-4H3
InChIKeyRSZWLEBOTHYNJU-UHFFFAOYSA-N
XLogP2.84
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate?
The IUPAC name of tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate (CID 151773141) is tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate is CC(=O)n1nc(C(=O)OC(C)(C)C)c2c(N)c(I)ccc21.
What is the InChIKey of tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate?
The InChIKey is RSZWLEBOTHYNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O3/c1-7(19)18-9-6-5-8(15)11(16)10(9)12(17-18)13(20)21-14(2,3)4/h5-6H,16H2,1-4H3.
What are the key properties of tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate?
tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate has a molecular weight of 401.20 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate is sourced from PubChem (CID 151773141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).