5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide

C26H22N4O4S — CID 25006612

IUPAC5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccccn2)nn1Cc1cc(S(C)(=O)=O)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22N4O4S/c1-17-12-22(26(31)28-24-10-6-7-11-27-24)29-30(17)16-20-14-21(35(2,32)33)13-19-15-23(34-25(19)20)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,27,28,31)
InChIKeySIIGNKQBZRPSFL-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.70
Rot. Bonds6

About 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide

5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide (PubChem CID 25006612) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide
PubChem CID25006612
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccccn2)nn1Cc1cc(S(C)(=O)=O)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22N4O4S/c1-17-12-22(26(31)28-24-10-6-7-11-27-24)29-30(17)16-20-14-21(35(2,32)33)13-19-15-23(34-25(19)20)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,27,28,31)
InChIKeySIIGNKQBZRPSFL-UHFFFAOYSA-N
XLogP4.70
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide?
The IUPAC name of 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide (CID 25006612) is 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccccn2)nn1Cc1cc(S(C)(=O)=O)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide?
The InChIKey is SIIGNKQBZRPSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-17-12-22(26(31)28-24-10-6-7-11-27-24)29-30(17)16-20-14-21(35(2,32)33)13-19-15-23(34-25(19)20)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,27,28,31).
What are the key properties of 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide?
5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methyl]-N-pyridin-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 25006612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).