tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate

C23H27N4O5+ — CID 163643754

IUPACtert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)C2=C(CCO)C(=O)C(C#N)=C3C=CN[NH+]32)cc1
InChIInChI=1S/C23H26N4O5/c1-5-31-16-8-6-15(7-9-16)26(22(30)32-23(2,3)4)21-17(11-13-28)20(29)18(14-24)19-10-12-25-27(19)21/h6-10,12,25,28H,5,11,13H2,1-4H3/p+1
InChIKeyIXKQYUTWJALLGP-UHFFFAOYSA-O
MW439.49 g/mol
LogP1.70
Rot. Bonds6

About tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate

tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate (PubChem CID 163643754) has the molecular formula C23H27N4O5+ and a molecular weight of 439.49 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate
PubChem CID163643754
Molecular FormulaC23H27N4O5+
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Nametert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)C2=C(CCO)C(=O)C(C#N)=C3C=CN[NH+]32)cc1
InChIInChI=1S/C23H26N4O5/c1-5-31-16-8-6-15(7-9-16)26(22(30)32-23(2,3)4)21-17(11-13-28)20(29)18(14-24)19-10-12-25-27(19)21/h6-10,12,25,28H,5,11,13H2,1-4H3/p+1
InChIKeyIXKQYUTWJALLGP-UHFFFAOYSA-O
XLogP1.70
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate (CID 163643754) is tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate is CCOc1ccc(N(C(=O)OC(C)(C)C)C2=C(CCO)C(=O)C(C#N)=C3C=CN[NH+]32)cc1.
What is the InChIKey of tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate?
The InChIKey is IXKQYUTWJALLGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O5/c1-5-31-16-8-6-15(7-9-16)26(22(30)32-23(2,3)4)21-17(11-13-28)20(29)18(14-24)19-10-12-25-27(19)21/h6-10,12,25,28H,5,11,13H2,1-4H3/p+1.
What are the key properties of tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate?
tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate has a molecular weight of 439.49 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-cyano-6-(2-hydroxyethyl)-5-oxo-1,8-dihydropyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-ethoxyphenyl)carbamate is sourced from PubChem (CID 163643754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).