[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate

C22H28N2O5S — CID 54466990

IUPAC[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c(C)nn1C
InChIInChI=1S/C22H28N2O5S/c1-9-18(25)29-22-20(15(6)23-24(22)7)21(26)16-10-11-17(30(8,27)28)19(14(16)5)13(4)12(2)3/h10-11H,9H2,1-8H3
InChIKeyXFOYKDQSNXPQNI-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.80
Rot. Bonds6

About [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate

[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate (PubChem CID 54466990) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate.

Molecular Properties

Compound Name[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
PubChem CID54466990
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c(C)nn1C
InChIInChI=1S/C22H28N2O5S/c1-9-18(25)29-22-20(15(6)23-24(22)7)21(26)16-10-11-17(30(8,27)28)19(14(16)5)13(4)12(2)3/h10-11H,9H2,1-8H3
InChIKeyXFOYKDQSNXPQNI-UHFFFAOYSA-N
XLogP3.80
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate?
The IUPAC name of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate (CID 54466990) is [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate.
What is the SMILES notation for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate?
The canonical SMILES for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate is CCC(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c(C)nn1C.
What is the InChIKey of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate?
The InChIKey is XFOYKDQSNXPQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-9-18(25)29-22-20(15(6)23-24(22)7)21(26)16-10-11-17(30(8,27)28)19(14(16)5)13(4)12(2)3/h10-11H,9H2,1-8H3.
What are the key properties of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate?
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate has a molecular weight of 432.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate is sourced from PubChem (CID 54466990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).