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

C21H27N3O4S — CID 90593960

IUPAC(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CC(S(=O)(=O)C4CCCCC4)C3)n(C)n2)c1
InChIInChI=1S/C21H27N3O4S/c1-23-20(12-19(22-23)15-7-6-8-16(11-15)28-2)21(25)24-13-18(14-24)29(26,27)17-9-4-3-5-10-17/h6-8,11-12,17-18H,3-5,9-10,13-14H2,1-2H3
InChIKeyXFGDIAJDHDQQFB-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.67
Rot. Bonds5

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

(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 90593960) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID90593960
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CC(S(=O)(=O)C4CCCCC4)C3)n(C)n2)c1
InChIInChI=1S/C21H27N3O4S/c1-23-20(12-19(22-23)15-7-6-8-16(11-15)28-2)21(25)24-13-18(14-24)29(26,27)17-9-4-3-5-10-17/h6-8,11-12,17-18H,3-5,9-10,13-14H2,1-2H3
InChIKeyXFGDIAJDHDQQFB-UHFFFAOYSA-N
XLogP2.67
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90587040
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593569
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586549
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 99883346
[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580
[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
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122259455
[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
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121088743
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161454

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 90593960) is (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CC(S(=O)(=O)C4CCCCC4)C3)n(C)n2)c1.
What is the InChIKey of (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is XFGDIAJDHDQQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23-20(12-19(22-23)15-7-6-8-16(11-15)28-2)21(25)24-13-18(14-24)29(26,27)17-9-4-3-5-10-17/h6-8,11-12,17-18H,3-5,9-10,13-14H2,1-2H3.
What are the key properties of (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 417.53 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 90593960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).