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

C19H24N2O6S2 — CID 54157216

IUPAC[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OS(C)(=O)=O)c1C
InChIInChI=1S/C19H24N2O6S2/c1-11(2)12(3)17-13(4)14(8-9-16(17)28(6,23)24)18(22)15-10-20-21(5)19(15)27-29(7,25)26/h8-10H,1-7H3
InChIKeyOLXLMDLMQRMMOI-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.51
Rot. Bonds6

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

[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate (PubChem CID 54157216) has the molecular formula C19H24N2O6S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
PubChem CID54157216
Molecular FormulaC19H24N2O6S2
Molecular Weight440.54 g/mol
Exact Mass440.11
IUPAC Name[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OS(C)(=O)=O)c1C
InChIInChI=1S/C19H24N2O6S2/c1-11(2)12(3)17-13(4)14(8-9-16(17)28(6,23)24)18(22)15-10-20-21(5)19(15)27-29(7,25)26/h8-10H,1-7H3
InChIKeyOLXLMDLMQRMMOI-UHFFFAOYSA-N
XLogP2.51
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.51
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 [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate?
The IUPAC name of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate (CID 54157216) is [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate.
What is the SMILES notation for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate?
The canonical SMILES for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate is CC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OS(C)(=O)=O)c1C.
What is the InChIKey of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate?
The InChIKey is OLXLMDLMQRMMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S2/c1-11(2)12(3)17-13(4)14(8-9-16(17)28(6,23)24)18(22)15-10-20-21(5)19(15)27-29(7,25)26/h8-10H,1-7H3.
What are the key properties of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate?
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate has a molecular weight of 440.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate is sourced from PubChem (CID 54157216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).