3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

C22H23ClN4OS — CID 135756431

IUPAC3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3cccs3)cc12
InChIInChI=1S/C22H23ClN4OS/c1-22(2,3)19-18-11-14(12-24-13-17-5-4-10-29-17)21(28)25-20(18)27(26-19)16-8-6-15(23)7-9-16/h4-11,24H,12-13H2,1-3H3,(H,25,28)
InChIKeyRKYZENZNUATALX-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.02
Rot. Bonds5

About 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135756431) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135756431
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3cccs3)cc12
InChIInChI=1S/C22H23ClN4OS/c1-22(2,3)19-18-11-14(12-24-13-17-5-4-10-29-17)21(28)25-20(18)27(26-19)16-8-6-15(23)7-9-16/h4-11,24H,12-13H2,1-3H3,(H,25,28)
InChIKeyRKYZENZNUATALX-UHFFFAOYSA-N
XLogP5.02
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135756431) is 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3cccs3)cc12.
What is the InChIKey of 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is RKYZENZNUATALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-22(2,3)19-18-11-14(12-24-13-17-5-4-10-29-17)21(28)25-20(18)27(26-19)16-8-6-15(23)7-9-16/h4-11,24H,12-13H2,1-3H3,(H,25,28).
What are the key properties of 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 426.97 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135756431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).