1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C21H11Cl2FN4O2S — CID 167906429

IUPAC1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3cc(F)c(Cl)cc3Cl)cc(C(=O)O)c12
InChIInChI=1S/C21H11Cl2FN4O2S/c1-9-18-11(20(29)30)7-16(10-6-14(24)13(23)8-12(10)22)25-19(18)28(27-9)21-26-15-4-2-3-5-17(15)31-21/h2-8H,1H3,(H,29,30)
InChIKeyPUDKITIIEWHLMI-UHFFFAOYSA-N
MW473.32 g/mol
LogP6.15
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 167906429) has the molecular formula C21H11Cl2FN4O2S and a molecular weight of 473.32 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID167906429
Molecular FormulaC21H11Cl2FN4O2S
Molecular Weight473.32 g/mol
Exact Mass472.00
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3cc(F)c(Cl)cc3Cl)cc(C(=O)O)c12
InChIInChI=1S/C21H11Cl2FN4O2S/c1-9-18-11(20(29)30)7-16(10-6-14(24)13(23)8-12(10)22)25-19(18)28(27-9)21-26-15-4-2-3-5-17(15)31-21/h2-8H,1H3,(H,29,30)
InChIKeyPUDKITIIEWHLMI-UHFFFAOYSA-N
XLogP6.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 167906429) is 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1nn(-c2nc3ccccc3s2)c2nc(-c3cc(F)c(Cl)cc3Cl)cc(C(=O)O)c12.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is PUDKITIIEWHLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN4O2S/c1-9-18-11(20(29)30)7-16(10-6-14(24)13(23)8-12(10)22)25-19(18)28(27-9)21-26-15-4-2-3-5-17(15)31-21/h2-8H,1H3,(H,29,30).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 473.32 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 167906429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).