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

C24H17N7OS — CID 155536957

IUPAC2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide
SMILESCc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1
InChIInChI=1S/C24H17N7OS/c1-15-4-2-7-21(26-15)24-19(17-8-9-20-22(11-17)30-33-29-20)13-31(28-24)14-23(32)27-18-6-3-5-16(10-18)12-25/h2-11,13H,14H2,1H3,(H,27,32)
InChIKeyUUNISKASUMHIFH-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.44
Rot. Bonds5

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

2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide (PubChem CID 155536957) has the molecular formula C24H17N7OS and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide
PubChem CID155536957
Molecular FormulaC24H17N7OS
Molecular Weight451.52 g/mol
Exact Mass451.12
IUPAC Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide
SMILESCc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1
InChIInChI=1S/C24H17N7OS/c1-15-4-2-7-21(26-15)24-19(17-8-9-20-22(11-17)30-33-29-20)13-31(28-24)14-23(32)27-18-6-3-5-16(10-18)12-25/h2-11,13H,14H2,1H3,(H,27,32)
InChIKeyUUNISKASUMHIFH-UHFFFAOYSA-N
XLogP4.44
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(3-cyanophenyl)acetamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide (CID 155536957) is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide is Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)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-(3-cyanophenyl)acetamide?
The InChIKey is UUNISKASUMHIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7OS/c1-15-4-2-7-21(26-15)24-19(17-8-9-20-22(11-17)30-33-29-20)13-31(28-24)14-23(32)27-18-6-3-5-16(10-18)12-25/h2-11,13H,14H2,1H3,(H,27,32).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide?
2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide has a molecular weight of 451.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-cyanophenyl)acetamide is sourced from PubChem (CID 155536957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).