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

C24H34N2O6S2 — CID 54185626

IUPAC[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
SMILESCCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(C)C
InChIInChI=1S/C24H34N2O6S2/c1-9-10-13-26-24(32-34(30,31)16(4)5)20(14-25-26)23(27)19-11-12-21(33(8,28)29)22(18(19)7)17(6)15(2)3/h11-12,14,16H,9-10,13H2,1-8H3
InChIKeyPEWOAPWUOCOKAR-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.56
Rot. Bonds10

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

[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate (PubChem CID 54185626) has the molecular formula C24H34N2O6S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate.

Molecular Properties

Compound Name[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
PubChem CID54185626
Molecular FormulaC24H34N2O6S2
Molecular Weight510.68 g/mol
Exact Mass510.19
IUPAC Name[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
SMILESCCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(C)C
InChIInChI=1S/C24H34N2O6S2/c1-9-10-13-26-24(32-34(30,31)16(4)5)20(14-25-26)23(27)19-11-12-21(33(8,28)29)22(18(19)7)17(6)15(2)3/h11-12,14,16H,9-10,13H2,1-8H3
InChIKeyPEWOAPWUOCOKAR-UHFFFAOYSA-N
XLogP4.56
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.56
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-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate?
The IUPAC name of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate (CID 54185626) is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate.
What is the SMILES notation for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate?
The canonical SMILES for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate is CCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(C)C.
What is the InChIKey of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate?
The InChIKey is PEWOAPWUOCOKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6S2/c1-9-10-13-26-24(32-34(30,31)16(4)5)20(14-25-26)23(27)19-11-12-21(33(8,28)29)22(18(19)7)17(6)15(2)3/h11-12,14,16H,9-10,13H2,1-8H3.
What are the key properties of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate?
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate has a molecular weight of 510.68 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate is sourced from PubChem (CID 54185626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).