[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

C22H30N2O4S — CID 54352881

IUPAC[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C
InChIInChI=1S/C22H30N2O4S/c1-13(2)12-24-22(28-7)18(11-23-24)21(25)17-9-10-19(29(8,26)27)20(16(17)6)15(5)14(3)4/h9-11,13H,12H2,1-8H3
InChIKeyUHAAOPLUCZSPPX-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.30
Rot. Bonds7

About [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (PubChem CID 54352881) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
PubChem CID54352881
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C
InChIInChI=1S/C22H30N2O4S/c1-13(2)12-24-22(28-7)18(11-23-24)21(25)17-9-10-19(29(8,26)27)20(16(17)6)15(5)14(3)4/h9-11,13H,12H2,1-8H3
InChIKeyUHAAOPLUCZSPPX-UHFFFAOYSA-N
XLogP4.30
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The IUPAC name of [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (CID 54352881) is [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The canonical SMILES for [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is COc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C.
What is the InChIKey of [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The InChIKey is UHAAOPLUCZSPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-13(2)12-24-22(28-7)18(11-23-24)21(25)17-9-10-19(29(8,26)27)20(16(17)6)15(5)14(3)4/h9-11,13H,12H2,1-8H3.
What are the key properties of [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone has a molecular weight of 418.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 54352881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).