tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate

C19H23N5O2 — CID 91462197

IUPACtert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate
SMILESCN(c1ccccc1)c1ncnc2c(CCC(=O)OC(C)(C)C)cnn12
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-16(25)11-10-14-12-22-24-17(14)20-13-21-18(24)23(4)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3
InChIKeyUDRLPOJYWHQXTB-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate

tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate (PubChem CID 91462197) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate
PubChem CID91462197
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate
SMILESCN(c1ccccc1)c1ncnc2c(CCC(=O)OC(C)(C)C)cnn12
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-16(25)11-10-14-12-22-24-17(14)20-13-21-18(24)23(4)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3
InChIKeyUDRLPOJYWHQXTB-UHFFFAOYSA-N
XLogP3.17
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate (CID 91462197) is tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate is CN(c1ccccc1)c1ncnc2c(CCC(=O)OC(C)(C)C)cnn12.
What is the InChIKey of tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate?
The InChIKey is UDRLPOJYWHQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,3)26-16(25)11-10-14-12-22-24-17(14)20-13-21-18(24)23(4)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate?
tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate has a molecular weight of 353.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoate is sourced from PubChem (CID 91462197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).