[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone

C22H23N3O5S — CID 90593569

IUPAC[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)c3cc(-c4cccc(OC)c4)nn3C)C2)cc1
InChIInChI=1S/C22H23N3O5S/c1-24-21(12-20(23-24)15-5-4-6-17(11-15)30-3)22(26)25-13-19(14-25)31(27,28)18-9-7-16(29-2)8-10-18/h4-12,19H,13-14H2,1-3H3
InChIKeyBPGNYMLUSDQZRY-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.40
Rot. Bonds6

About [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone (PubChem CID 90593569) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
PubChem CID90593569
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)c3cc(-c4cccc(OC)c4)nn3C)C2)cc1
InChIInChI=1S/C22H23N3O5S/c1-24-21(12-20(23-24)15-5-4-6-17(11-15)30-3)22(26)25-13-19(14-25)31(27,28)18-9-7-16(29-2)8-10-18/h4-12,19H,13-14H2,1-3H3
InChIKeyBPGNYMLUSDQZRY-UHFFFAOYSA-N
XLogP2.40
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90593960
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90587040
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586549
[4-(3-methoxyphenyl)phenyl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 72718885
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 90592963
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(1,3-thiazolidin-3-yl)methanone
CID 122332132
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 42758731
(2,6-dimethylmorpholin-4-yl)-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 42759699
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 3959522
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340542
[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone (CID 90593569) is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone is COc1ccc(S(=O)(=O)C2CN(C(=O)c3cc(-c4cccc(OC)c4)nn3C)C2)cc1.
What is the InChIKey of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone?
The InChIKey is BPGNYMLUSDQZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-24-21(12-20(23-24)15-5-4-6-17(11-15)30-3)22(26)25-13-19(14-25)31(27,28)18-9-7-16(29-2)8-10-18/h4-12,19H,13-14H2,1-3H3.
What are the key properties of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone?
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone has a molecular weight of 441.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone is sourced from PubChem (CID 90593569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).