1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone

C21H29N3O4S — CID 9473665

IUPAC1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O4S/c1-15-20(29(26,27)23-10-12-28-13-11-23)16(2)24(22-15)14-19(25)17-6-8-18(9-7-17)21(3,4)5/h6-9H,10-14H2,1-5H3
InChIKeySZWSGYFOCXMXKR-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.70
Rot. Bonds5

About 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone

1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone (PubChem CID 9473665) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
PubChem CID9473665
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O4S/c1-15-20(29(26,27)23-10-12-28-13-11-23)16(2)24(22-15)14-19(25)17-6-8-18(9-7-17)21(3,4)5/h6-9H,10-14H2,1-5H3
InChIKeySZWSGYFOCXMXKR-UHFFFAOYSA-N
XLogP2.70
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone (CID 9473665) is 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
The InChIKey is SZWSGYFOCXMXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15-20(29(26,27)23-10-12-28-13-11-23)16(2)24(22-15)14-19(25)17-6-8-18(9-7-17)21(3,4)5/h6-9H,10-14H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone?
1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone has a molecular weight of 419.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone is sourced from PubChem (CID 9473665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).