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

C24H34N2O4S — CID 54070656

IUPAC[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(CC(C)C)c2OC(C)C)c1C
InChIInChI=1S/C24H34N2O4S/c1-14(2)13-26-24(30-16(5)6)20(12-25-26)23(27)19-10-11-21(31(9,28)29)22(18(19)8)17(7)15(3)4/h10-12,14,16H,13H2,1-9H3
InChIKeyMGERGFHLNBAZNQ-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.08
Rot. Bonds8

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

[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone (PubChem CID 54070656) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
PubChem CID54070656
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(CC(C)C)c2OC(C)C)c1C
InChIInChI=1S/C24H34N2O4S/c1-14(2)13-26-24(30-16(5)6)20(12-25-26)23(27)19-10-11-21(31(9,28)29)22(18(19)8)17(7)15(3)4/h10-12,14,16H,13H2,1-9H3
InChIKeyMGERGFHLNBAZNQ-UHFFFAOYSA-N
XLogP5.08
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
The IUPAC name of [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone (CID 54070656) is [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone.
What is the SMILES notation for [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
The canonical SMILES for [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone is CC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(CC(C)C)c2OC(C)C)c1C.
What is the InChIKey of [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
The InChIKey is MGERGFHLNBAZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-14(2)13-26-24(30-16(5)6)20(12-25-26)23(27)19-10-11-21(31(9,28)29)22(18(19)8)17(7)15(3)4/h10-12,14,16H,13H2,1-9H3.
What are the key properties of [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone has a molecular weight of 446.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone is sourced from PubChem (CID 54070656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).