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

C18H18F3N3O6S — CID 54272955

IUPAC[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
SMILESCC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2cnn(C)c2OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C18H18F3N3O6S/c1-9(2)10(3)15-11(4)12(6-7-14(15)24(26)27)16(25)13-8-22-23(5)17(13)30-31(28,29)18(19,20)21/h6-8H,1-5H3
InChIKeyRLLBYXGOEKUIOW-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.91
Rot. Bonds6

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

[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 54272955) has the molecular formula C18H18F3N3O6S and a molecular weight of 461.42 g/mol. Its IUPAC name is [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
PubChem CID54272955
Molecular FormulaC18H18F3N3O6S
Molecular Weight461.42 g/mol
Exact Mass461.09
IUPAC Name[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
SMILESCC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2cnn(C)c2OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C18H18F3N3O6S/c1-9(2)10(3)15-11(4)12(6-7-14(15)24(26)27)16(25)13-8-22-23(5)17(13)30-31(28,29)18(19,20)21/h6-8H,1-5H3
InChIKeyRLLBYXGOEKUIOW-UHFFFAOYSA-N
XLogP3.91
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.91
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'}

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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-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate (CID 54272955) is [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate is CC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2cnn(C)c2OS(=O)(=O)C(F)(F)F)c1C.
What is the InChIKey of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is RLLBYXGOEKUIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O6S/c1-9(2)10(3)15-11(4)12(6-7-14(15)24(26)27)16(25)13-8-22-23(5)17(13)30-31(28,29)18(19,20)21/h6-8H,1-5H3.
What are the key properties of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 461.42 g/mol, XLogP of 3.91, 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-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54272955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).