3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide

C23H30N4OS — CID 23604082

IUPAC3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide
SMILESCSc1cccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)c1
InChIInChI=1S/C23H30N4OS/c1-14-19(11-12-20(28)25-17-9-8-10-18(13-17)29-7)15(2)24-22-21(14)16(3)26-27(22)23(4,5)6/h8-10,13H,11-12H2,1-7H3,(H,25,28)
InChIKeyLXNJGKHVDCPAIY-UHFFFAOYSA-N
MW410.59 g/mol
LogP5.40
Rot. Bonds5

About 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide

3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide (PubChem CID 23604082) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide
PubChem CID23604082
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide
SMILESCSc1cccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)c1
InChIInChI=1S/C23H30N4OS/c1-14-19(11-12-20(28)25-17-9-8-10-18(13-17)29-7)15(2)24-22-21(14)16(3)26-27(22)23(4,5)6/h8-10,13H,11-12H2,1-7H3,(H,25,28)
InChIKeyLXNJGKHVDCPAIY-UHFFFAOYSA-N
XLogP5.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide (CID 23604082) is 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide is CSc1cccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)c1.
What is the InChIKey of 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide?
The InChIKey is LXNJGKHVDCPAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-14-19(11-12-20(28)25-17-9-8-10-18(13-17)29-7)15(2)24-22-21(14)16(3)26-27(22)23(4,5)6/h8-10,13H,11-12H2,1-7H3,(H,25,28).
What are the key properties of 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide?
3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide has a molecular weight of 410.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-(3-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 23604082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).