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

C20H22F3N3O6S — CID 54401064

IUPAC[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O6S/c1-6-9-25-19(32-33(30,31)20(21,22)23)15(10-24-25)18(27)14-7-8-16(26(28)29)17(13(14)5)12(4)11(2)3/h7-8,10H,6,9H2,1-5H3
InChIKeyVNLKDJAVCLBIMN-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.78
Rot. Bonds8

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

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 54401064) has the molecular formula C20H22F3N3O6S and a molecular weight of 489.47 g/mol. Its IUPAC name is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
PubChem CID54401064
Molecular FormulaC20H22F3N3O6S
Molecular Weight489.47 g/mol
Exact Mass489.12
IUPAC Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O6S/c1-6-9-25-19(32-33(30,31)20(21,22)23)15(10-24-25)18(27)14-7-8-16(26(28)29)17(13(14)5)12(4)11(2)3/h7-8,10H,6,9H2,1-5H3
InChIKeyVNLKDJAVCLBIMN-UHFFFAOYSA-N
XLogP4.78
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.78
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] trifluoromethanesulfonate?
The IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate (CID 54401064) is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate is CCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is VNLKDJAVCLBIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O6S/c1-6-9-25-19(32-33(30,31)20(21,22)23)15(10-24-25)18(27)14-7-8-16(26(28)29)17(13(14)5)12(4)11(2)3/h7-8,10H,6,9H2,1-5H3.
What are the key properties of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 489.47 g/mol, XLogP of 4.78, 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-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54401064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).