[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate

C22H29N3O6S — CID 54495007

IUPAC[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
SMILESCCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC
InChIInChI=1S/C22H29N3O6S/c1-7-9-12-24-22(31-32(29,30)8-2)18(13-23-24)21(26)17-10-11-19(25(27)28)20(16(17)6)15(5)14(3)4/h10-11,13H,7-9,12H2,1-6H3
InChIKeyXYKXVNHZAIHWPJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.67
Rot. Bonds10

About [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate

[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate (PubChem CID 54495007) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
PubChem CID54495007
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
SMILESCCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC
InChIInChI=1S/C22H29N3O6S/c1-7-9-12-24-22(31-32(29,30)8-2)18(13-23-24)21(26)17-10-11-19(25(27)28)20(16(17)6)15(5)14(3)4/h10-11,13H,7-9,12H2,1-6H3
InChIKeyXYKXVNHZAIHWPJ-UHFFFAOYSA-N
XLogP4.67
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
The IUPAC name of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate (CID 54495007) is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate.
What is the SMILES notation for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
The canonical SMILES for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate is CCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC.
What is the InChIKey of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
The InChIKey is XYKXVNHZAIHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-7-9-12-24-22(31-32(29,30)8-2)18(13-23-24)21(26)17-10-11-19(25(27)28)20(16(17)6)15(5)14(3)4/h10-11,13H,7-9,12H2,1-6H3.
What are the key properties of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate has a molecular weight of 463.56 g/mol, XLogP of 4.67, 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-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate is sourced from PubChem (CID 54495007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).