tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate

C21H20BrN5O3 — CID 90175920

IUPACtert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N(C(=O)c1ccn2ncc(Br)c2c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H20BrN5O3/c1-21(2,3)30-20(29)25(4)27(16-7-5-14(12-23)6-8-16)19(28)15-9-10-26-18(11-15)17(22)13-24-26/h5-11,13H,1-4H3
InChIKeyIFHCXBNNYRBIMX-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate

tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate (PubChem CID 90175920) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate
PubChem CID90175920
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Nametert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N(C(=O)c1ccn2ncc(Br)c2c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H20BrN5O3/c1-21(2,3)30-20(29)25(4)27(16-7-5-14(12-23)6-8-16)19(28)15-9-10-26-18(11-15)17(22)13-24-26/h5-11,13H,1-4H3
InChIKeyIFHCXBNNYRBIMX-UHFFFAOYSA-N
XLogP4.40
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate (CID 90175920) is tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)N(C(=O)c1ccn2ncc(Br)c2c1)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate?
The InChIKey is IFHCXBNNYRBIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-21(2,3)30-20(29)25(4)27(16-7-5-14(12-23)6-8-16)19(28)15-9-10-26-18(11-15)17(22)13-24-26/h5-11,13H,1-4H3.
What are the key properties of tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate?
tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate has a molecular weight of 470.33 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate is sourced from PubChem (CID 90175920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).