2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide

C23H17FN6OS — CID 155546010

IUPAC2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3nsnc3c2)n1
InChIInChI=1S/C23H17FN6OS/c1-14-5-4-8-20(25-14)23-16(15-9-10-19-21(11-15)29-32-28-19)12-30(27-23)13-22(31)26-18-7-3-2-6-17(18)24/h2-12H,13H2,1H3,(H,26,31)
InChIKeyRPCVJUNHBMODGD-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.70
Rot. Bonds5

About 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide

2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 155546010) has the molecular formula C23H17FN6OS and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID155546010
Molecular FormulaC23H17FN6OS
Molecular Weight444.50 g/mol
Exact Mass444.12
IUPAC Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3nsnc3c2)n1
InChIInChI=1S/C23H17FN6OS/c1-14-5-4-8-20(25-14)23-16(15-9-10-19-21(11-15)29-32-28-19)12-30(27-23)13-22(31)26-18-7-3-2-6-17(18)24/h2-12H,13H2,1H3,(H,26,31)
InChIKeyRPCVJUNHBMODGD-UHFFFAOYSA-N
XLogP4.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide (CID 155546010) is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide is Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3nsnc3c2)n1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is RPCVJUNHBMODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6OS/c1-14-5-4-8-20(25-14)23-16(15-9-10-19-21(11-15)29-32-28-19)12-30(27-23)13-22(31)26-18-7-3-2-6-17(18)24/h2-12H,13H2,1H3,(H,26,31).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide?
2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 444.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 155546010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).