tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate

C17H18IN5O2 — CID 89406401

IUPACtert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc2c1c(I)nn2-c1cccc(N)c1
InChIInChI=1S/C17H18IN5O2/c1-17(2,3)25-16(24)21-12-8-20-9-13-14(12)15(18)22-23(13)11-6-4-5-10(19)7-11/h4-9H,19H2,1-3H3,(H,21,24)
InChIKeyJTRYMDCIXOEGNX-UHFFFAOYSA-N
MW451.27 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate

tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate (PubChem CID 89406401) has the molecular formula C17H18IN5O2 and a molecular weight of 451.27 g/mol. Its IUPAC name is tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate
PubChem CID89406401
Molecular FormulaC17H18IN5O2
Molecular Weight451.27 g/mol
Exact Mass451.05
IUPAC Nametert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc2c1c(I)nn2-c1cccc(N)c1
InChIInChI=1S/C17H18IN5O2/c1-17(2,3)25-16(24)21-12-8-20-9-13-14(12)15(18)22-23(13)11-6-4-5-10(19)7-11/h4-9H,19H2,1-3H3,(H,21,24)
InChIKeyJTRYMDCIXOEGNX-UHFFFAOYSA-N
XLogP3.95
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 53.95
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
CID 76675786
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-(5-amino-4-methyl-3-pyridinyl)carbamate
CID 133060985
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(2-amino-4-pyridin-3-ylphenyl)carbamate
CID 67289423
tert-butyl N-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]carbamate
CID 90215384
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-[5-amino-2-(4-aminophenyl)phenyl]carbamate
CID 68786363
tert-butyl N-(1,2-dimethylindol-7-yl)carbamate
CID 174933976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate (CID 89406401) is tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cncc2c1c(I)nn2-c1cccc(N)c1.
What is the InChIKey of tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate?
The InChIKey is JTRYMDCIXOEGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5O2/c1-17(2,3)25-16(24)21-12-8-20-9-13-14(12)15(18)22-23(13)11-6-4-5-10(19)7-11/h4-9H,19H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate?
tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate has a molecular weight of 451.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate is sourced from PubChem (CID 89406401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).