(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

C22H30N2O4S — CID 54209190

IUPAC(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1C
InChIInChI=1S/C22H30N2O4S/c1-9-14(4)28-22-18(12-23-24(22)7)21(25)17-10-11-19(29(8,26)27)20(16(17)6)15(5)13(2)3/h10-12,14H,9H2,1-8H3
InChIKeyPUSUBGGOLDGMHJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.35
Rot. Bonds7

About (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (PubChem CID 54209190) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
PubChem CID54209190
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1C
InChIInChI=1S/C22H30N2O4S/c1-9-14(4)28-22-18(12-23-24(22)7)21(25)17-10-11-19(29(8,26)27)20(16(17)6)15(5)13(2)3/h10-12,14H,9H2,1-8H3
InChIKeyPUSUBGGOLDGMHJ-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
CID 54070656
2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
CID 54363909
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
CID 54287774
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
CID 54270701
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
CID 54185626
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54352881
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346
[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone
CID 54367993
(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54488779
bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate
CID 141249354
[1-ethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54041720

Frequently Asked Questions

What is the IUPAC name of (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The IUPAC name of (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (CID 54209190) is (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The canonical SMILES for (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is CCC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1C.
What is the InChIKey of (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The InChIKey is PUSUBGGOLDGMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-9-14(4)28-22-18(12-23-24(22)7)21(25)17-10-11-19(29(8,26)27)20(16(17)6)15(5)13(2)3/h10-12,14H,9H2,1-8H3.
What are the key properties of (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
(5-butan-2-yloxy-1-methylpyrazol-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 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 54209190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).