2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole

C31H23N5S — CID 75950823

IUPAC2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccnc1)C(c1nc3ccccc3s1)C(c1ccccc1)=N2
InChIInChI=1S/C31H23N5S/c1-20-26-27(22-13-10-18-32-19-22)28(31-33-24-16-8-9-17-25(24)37-31)29(21-11-4-2-5-12-21)34-30(26)36(35-20)23-14-6-3-7-15-23/h2-19,27-28H,1H3
InChIKeyVNWZGSDHDURDNX-UHFFFAOYSA-N
MW497.63 g/mol
LogP7.24
Rot. Bonds4

About 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole

2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole (PubChem CID 75950823) has the molecular formula C31H23N5S and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole
PubChem CID75950823
Molecular FormulaC31H23N5S
Molecular Weight497.63 g/mol
Exact Mass497.17
IUPAC Name2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccnc1)C(c1nc3ccccc3s1)C(c1ccccc1)=N2
InChIInChI=1S/C31H23N5S/c1-20-26-27(22-13-10-18-32-19-22)28(31-33-24-16-8-9-17-25(24)37-31)29(21-11-4-2-5-12-21)34-30(26)36(35-20)23-14-6-3-7-15-23/h2-19,27-28H,1H3
InChIKeyVNWZGSDHDURDNX-UHFFFAOYSA-N
XLogP7.24
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole (CID 75950823) is 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole is Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)C(c1nc3ccccc3s1)C(c1ccccc1)=N2.
What is the InChIKey of 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole?
The InChIKey is VNWZGSDHDURDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5S/c1-20-26-27(22-13-10-18-32-19-22)28(31-33-24-16-8-9-17-25(24)37-31)29(21-11-4-2-5-12-21)34-30(26)36(35-20)23-14-6-3-7-15-23/h2-19,27-28H,1H3.
What are the key properties of 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole?
2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole has a molecular weight of 497.63 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,6-diphenyl-4-pyridin-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 75950823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).