tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate

C26H26N4O3 — CID 166116899

IUPACtert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc3cn(-c4ccc(C=O)cc4)nc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H26N4O3/c1-17-13-19(7-8-20(17)14-28-25(32)33-26(2,3)4)22-11-12-27-23-15-30(29-24(22)23)21-9-5-18(16-31)6-10-21/h5-13,15-16H,14H2,1-4H3,(H,28,32)
InChIKeyYOJZNHADWBNJMA-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.23
Rot. Bonds5

About tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166116899) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate
PubChem CID166116899
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Nametert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc3cn(-c4ccc(C=O)cc4)nc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H26N4O3/c1-17-13-19(7-8-20(17)14-28-25(32)33-26(2,3)4)22-11-12-27-23-15-30(29-24(22)23)21-9-5-18(16-31)6-10-21/h5-13,15-16H,14H2,1-4H3,(H,28,32)
InChIKeyYOJZNHADWBNJMA-UHFFFAOYSA-N
XLogP5.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate (CID 166116899) is tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ccnc3cn(-c4ccc(C=O)cc4)nc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is YOJZNHADWBNJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-13-19(7-8-20(17)14-28-25(32)33-26(2,3)4)22-11-12-27-23-15-30(29-24(22)23)21-9-5-18(16-31)6-10-21/h5-13,15-16H,14H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166116899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).