[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone

C22H22FN3O5S — CID 90592963

IUPAC[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CC(S(=O)(=O)c4ccc(F)cc4)C3)n(C)n2)c1
InChIInChI=1S/C22H22FN3O5S/c1-25-20(11-19(24-25)18-10-15(30-2)6-9-21(18)31-3)22(27)26-12-17(13-26)32(28,29)16-7-4-14(23)5-8-16/h4-11,17H,12-13H2,1-3H3
InChIKeyQKHGMSSOZRLIHP-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.54
Rot. Bonds6

About [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone (PubChem CID 90592963) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
PubChem CID90592963
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CC(S(=O)(=O)c4ccc(F)cc4)C3)n(C)n2)c1
InChIInChI=1S/C22H22FN3O5S/c1-25-20(11-19(24-25)18-10-15(30-2)6-9-21(18)31-3)22(27)26-12-17(13-26)32(28,29)16-7-4-14(23)5-8-16/h4-11,17H,12-13H2,1-3H3
InChIKeyQKHGMSSOZRLIHP-UHFFFAOYSA-N
XLogP2.54
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593569
(4-cyclopropylsulfonylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121089087
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90631764
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121084117
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255848
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342901
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
(6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 90593027
(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90593960
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162006

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone (CID 90592963) is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CC(S(=O)(=O)c4ccc(F)cc4)C3)n(C)n2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The InChIKey is QKHGMSSOZRLIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-25-20(11-19(24-25)18-10-15(30-2)6-9-21(18)31-3)22(27)26-12-17(13-26)32(28,29)16-7-4-14(23)5-8-16/h4-11,17H,12-13H2,1-3H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone has a molecular weight of 459.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone is sourced from PubChem (CID 90592963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).