[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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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).