2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one

C23H25N5O4S — CID 146569077

IUPAC2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1cccc(-c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCC2CCOCC2)c1
InChIInChI=1S/C23H25N5O4S/c1-33(30,31)17-5-2-4-16(14-17)20-18(8-7-15-9-12-32-13-10-15)22(29)28(27-20)23-25-19-6-3-11-24-21(19)26-23/h2-6,11,14-15,27H,7-10,12-13H2,1H3,(H,24,25,26)
InChIKeyBLVHWOPHOXRROC-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.87
Rot. Bonds6

About 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one

2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (PubChem CID 146569077) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
PubChem CID146569077
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1cccc(-c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCC2CCOCC2)c1
InChIInChI=1S/C23H25N5O4S/c1-33(30,31)17-5-2-4-16(14-17)20-18(8-7-15-9-12-32-13-10-15)22(29)28(27-20)23-25-19-6-3-11-24-21(19)26-23/h2-6,11,14-15,27H,7-10,12-13H2,1H3,(H,24,25,26)
InChIKeyBLVHWOPHOXRROC-UHFFFAOYSA-N
XLogP2.87
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (CID 146569077) is 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is CS(=O)(=O)c1cccc(-c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCC2CCOCC2)c1.
What is the InChIKey of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The InChIKey is BLVHWOPHOXRROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-33(30,31)17-5-2-4-16(14-17)20-18(8-7-15-9-12-32-13-10-15)22(29)28(27-20)23-25-19-6-3-11-24-21(19)26-23/h2-6,11,14-15,27H,7-10,12-13H2,1H3,(H,24,25,26).
What are the key properties of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one has a molecular weight of 467.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).