4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one

C22H22N4O4S — CID 146552312

IUPAC4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one
SMILESCN1C=C(c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3S(C)(=O)=O)c2)C=CC1O
InChIInChI=1S/C22H22N4O4S/c1-24-12-15(8-9-21(24)27)17-10-22(28)25(2)14-18(17)16-11-23-26(13-16)19-6-4-5-7-20(19)31(3,29)30/h4-14,21,27H,1-3H3
InChIKeyPCZJQUNNLVOPBU-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.80
Rot. Bonds4

About 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one

4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one (PubChem CID 146552312) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one.

Molecular Properties

Compound Name4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one
PubChem CID146552312
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one
SMILESCN1C=C(c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3S(C)(=O)=O)c2)C=CC1O
InChIInChI=1S/C22H22N4O4S/c1-24-12-15(8-9-21(24)27)17-10-22(28)25(2)14-18(17)16-11-23-26(13-16)19-6-4-5-7-20(19)31(3,29)30/h4-14,21,27H,1-3H3
InChIKeyPCZJQUNNLVOPBU-UHFFFAOYSA-N
XLogP1.80
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one?
The IUPAC name of 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one (CID 146552312) is 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one.
What is the SMILES notation for 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one?
The canonical SMILES for 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one is CN1C=C(c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3S(C)(=O)=O)c2)C=CC1O.
What is the InChIKey of 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one?
The InChIKey is PCZJQUNNLVOPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-24-12-15(8-9-21(24)27)17-10-22(28)25(2)14-18(17)16-11-23-26(13-16)19-6-4-5-7-20(19)31(3,29)30/h4-14,21,27H,1-3H3.
What are the key properties of 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one?
4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one has a molecular weight of 438.51 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)-1-methyl-5-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]pyridin-2-one is sourced from PubChem (CID 146552312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).