(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

C23H32N2O4S — CID 54488779

IUPAC(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCCCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC
InChIInChI=1S/C23H32N2O4S/c1-8-10-13-29-23-19(14-24-25(23)9-2)22(26)18-11-12-20(30(7,27)28)21(17(18)6)16(5)15(3)4/h11-12,14H,8-10,13H2,1-7H3
InChIKeyXUGSEEHRTRYKMA-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.84
Rot. Bonds9

About (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (PubChem CID 54488779) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
PubChem CID54488779
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCCCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC
InChIInChI=1S/C23H32N2O4S/c1-8-10-13-29-23-19(14-24-25(23)9-2)22(26)18-11-12-20(30(7,27)28)21(17(18)6)16(5)15(3)4/h11-12,14H,8-10,13H2,1-7H3
InChIKeyXUGSEEHRTRYKMA-UHFFFAOYSA-N
XLogP4.84
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-ethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54041720
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
CID 54287774
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
CID 54185626
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
CID 54270701
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
CID 54070656
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54352881
(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54341118
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123
2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone
CID 54052066
(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54209190

Frequently Asked Questions

What is the IUPAC name of (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The IUPAC name of (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (CID 54488779) is (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The canonical SMILES for (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is CCCCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC.
What is the InChIKey of (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The InChIKey is XUGSEEHRTRYKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-8-10-13-29-23-19(14-24-25(23)9-2)22(26)18-11-12-20(30(7,27)28)21(17(18)6)16(5)15(3)4/h11-12,14H,8-10,13H2,1-7H3.
What are the key properties of (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone has a molecular weight of 432.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 54488779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).