tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate

C27H26N4O4 — CID 58837596

IUPACtert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(-c3ccccc3)c(=O)c(C#N)c3cc[nH]n23)cc1
InChIInChI=1S/C27H26N4O4/c1-5-34-20-13-11-19(12-14-20)30(26(33)35-27(2,3)4)25-23(18-9-7-6-8-10-18)24(32)21(17-28)22-15-16-29-31(22)25/h6-16,29H,5H2,1-4H3
InChIKeyWTKKKQVGPLVLHZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate

tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate (PubChem CID 58837596) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate
PubChem CID58837596
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nametert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(-c3ccccc3)c(=O)c(C#N)c3cc[nH]n23)cc1
InChIInChI=1S/C27H26N4O4/c1-5-34-20-13-11-19(12-14-20)30(26(33)35-27(2,3)4)25-23(18-9-7-6-8-10-18)24(32)21(17-28)22-15-16-29-31(22)25/h6-16,29H,5H2,1-4H3
InChIKeyWTKKKQVGPLVLHZ-UHFFFAOYSA-N
XLogP5.64
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate (CID 58837596) is tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate is CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(-c3ccccc3)c(=O)c(C#N)c3cc[nH]n23)cc1.
What is the InChIKey of tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate?
The InChIKey is WTKKKQVGPLVLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-5-34-20-13-11-19(12-14-20)30(26(33)35-27(2,3)4)25-23(18-9-7-6-8-10-18)24(32)21(17-28)22-15-16-29-31(22)25/h6-16,29H,5H2,1-4H3.
What are the key properties of tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate?
tert-butyl N-(4-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate has a molecular weight of 470.53 g/mol, XLogP of 5.64, 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-cyano-5-oxo-6-phenyl-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate is sourced from PubChem (CID 58837596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).