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

C21H27N3O6S — CID 54223815

IUPAC[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC
InChIInChI=1S/C21H27N3O6S/c1-7-11-23-21(30-31(28,29)8-2)17(12-22-23)20(25)16-9-10-18(24(26)27)19(15(16)6)14(5)13(3)4/h9-10,12H,7-8,11H2,1-6H3
InChIKeyQELOJQCVSOCFLR-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.28
Rot. Bonds9

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

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate (PubChem CID 54223815) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate
PubChem CID54223815
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC
InChIInChI=1S/C21H27N3O6S/c1-7-11-23-21(30-31(28,29)8-2)17(12-22-23)20(25)16-9-10-18(24(26)27)19(15(16)6)14(5)13(3)4/h9-10,12H,7-8,11H2,1-6H3
InChIKeyQELOJQCVSOCFLR-UHFFFAOYSA-N
XLogP4.28
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.28
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 [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate?
The IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate (CID 54223815) is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate.
What is the SMILES notation for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate?
The canonical SMILES for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate is CCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC.
What is the InChIKey of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate?
The InChIKey is QELOJQCVSOCFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-7-11-23-21(30-31(28,29)8-2)17(12-22-23)20(25)16-9-10-18(24(26)27)19(15(16)6)14(5)13(3)4/h9-10,12H,7-8,11H2,1-6H3.
What are the key properties of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate?
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate has a molecular weight of 449.53 g/mol, XLogP of 4.28, 9 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-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate is sourced from PubChem (CID 54223815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).