2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone

C22H18N4O3S — CID 148635034

IUPAC2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)c1cccc(-c2cnn(-c3cccnc3)c2)n1
InChIInChI=1S/C22H18N4O3S/c27-22(16-30(28,29)15-17-6-2-1-3-7-17)21-10-4-9-20(25-21)18-12-24-26(14-18)19-8-5-11-23-13-19/h1-14H,15-16H2
InChIKeyNIXAWUFEVXCGLR-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.13
Rot. Bonds7

About 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone

2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone (PubChem CID 148635034) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone
PubChem CID148635034
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)c1cccc(-c2cnn(-c3cccnc3)c2)n1
InChIInChI=1S/C22H18N4O3S/c27-22(16-30(28,29)15-17-6-2-1-3-7-17)21-10-4-9-20(25-21)18-12-24-26(14-18)19-8-5-11-23-13-19/h1-14H,15-16H2
InChIKeyNIXAWUFEVXCGLR-UHFFFAOYSA-N
XLogP3.13
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide
CID 58336759
morpholin-4-yl-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]methanone
CID 58336841
N-(2-cyclopropylpropyl)-6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carboxamide
CID 68623634
2-methyl-6-(1-pyridin-3-ylpyrazol-4-yl)pyridine
CID 123917950
2-pyrazol-1-yl-6-(1-pyridin-3-ylpyrazol-4-yl)pyridine
CID 58336838
1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]piperidin-2-one
CID 58336742
1-(1-phenylpyrazol-4-yl)-2-pyridin-3-ylethanone
CID 105127838
2-(5,7-dioxaspiro[2.5]octan-6-yl)-6-(1-pyridin-3-ylpyrazol-4-yl)pyridine
CID 58336794
pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
CID 75485194
4-(1-phenylpyrazol-4-yl)-2-pyridin-2-ylpyrimidine
CID 67958989
4-pyridin-2-yl-2-(1-pyridin-3-ylpyrazol-4-yl)-1,3-thiazole
CID 58336755
N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)propanamide
CID 90359764

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone?
The IUPAC name of 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone (CID 148635034) is 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone is O=C(CS(=O)(=O)Cc1ccccc1)c1cccc(-c2cnn(-c3cccnc3)c2)n1.
What is the InChIKey of 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone?
The InChIKey is NIXAWUFEVXCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-22(16-30(28,29)15-17-6-2-1-3-7-17)21-10-4-9-20(25-21)18-12-24-26(14-18)19-8-5-11-23-13-19/h1-14H,15-16H2.
What are the key properties of 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone?
2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone has a molecular weight of 418.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 148635034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).