[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate

C21H28N2O6S2 — CID 54287774

IUPAC[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
SMILESCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(C)(=O)=O
InChIInChI=1S/C21H28N2O6S2/c1-8-11-23-21(29-31(7,27)28)17(12-22-23)20(24)16-9-10-18(30(6,25)26)19(15(16)5)14(4)13(2)3/h9-10,12H,8,11H2,1-7H3
InChIKeyRVJGWGGELLNHMT-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.39
Rot. Bonds8

About [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate (PubChem CID 54287774) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
PubChem CID54287774
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
SMILESCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(C)(=O)=O
InChIInChI=1S/C21H28N2O6S2/c1-8-11-23-21(29-31(7,27)28)17(12-22-23)20(24)16-9-10-18(30(6,25)26)19(15(16)5)14(4)13(2)3/h9-10,12H,8,11H2,1-7H3
InChIKeyRVJGWGGELLNHMT-UHFFFAOYSA-N
XLogP3.39
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate?
The IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate (CID 54287774) is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate.
What is the SMILES notation for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate?
The canonical SMILES for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate is CCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(C)(=O)=O.
What is the InChIKey of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate?
The InChIKey is RVJGWGGELLNHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-8-11-23-21(29-31(7,27)28)17(12-22-23)20(24)16-9-10-18(30(6,25)26)19(15(16)5)14(4)13(2)3/h9-10,12H,8,11H2,1-7H3.
What are the key properties of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate?
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate has a molecular weight of 468.60 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate is sourced from PubChem (CID 54287774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).