2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate

C23H19N4O3S- — CID 1214279

IUPAC2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
SMILESCOc1ccc(CCn2c([O-])cc3nn(-c4nc5ccccc5s4)c(=O)c-3c2C)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-21-18(13-20(28)26(14)12-11-15-7-9-16(30-2)10-8-15)25-27(22(21)29)23-24-17-5-3-4-6-19(17)31-23/h3-10,13,28H,11-12H2,1-2H3/p-1
InChIKeyLZLDVYGFNOXIJV-UHFFFAOYSA-M
MW431.50 g/mol
LogP3.38
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate

2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate (PubChem CID 1214279) has the molecular formula C23H19N4O3S- and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
PubChem CID1214279
Molecular FormulaC23H19N4O3S-
Molecular Weight431.50 g/mol
Exact Mass431.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
SMILESCOc1ccc(CCn2c([O-])cc3nn(-c4nc5ccccc5s4)c(=O)c-3c2C)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-21-18(13-20(28)26(14)12-11-15-7-9-16(30-2)10-8-15)25-27(22(21)29)23-24-17-5-3-4-6-19(17)31-23/h3-10,13,28H,11-12H2,1-2H3/p-1
InChIKeyLZLDVYGFNOXIJV-UHFFFAOYSA-M
XLogP3.38
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate (CID 1214279) is 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate is COc1ccc(CCn2c([O-])cc3nn(-c4nc5ccccc5s4)c(=O)c-3c2C)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
The InChIKey is LZLDVYGFNOXIJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N4O3S/c1-14-21-18(13-20(28)26(14)12-11-15-7-9-16(30-2)10-8-15)25-27(22(21)29)23-24-17-5-3-4-6-19(17)31-23/h3-10,13,28H,11-12H2,1-2H3/p-1.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate?
2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate has a molecular weight of 431.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate is sourced from PubChem (CID 1214279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).