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

C21H22F3N3O5 — CID 54053289

IUPAC[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5/c1-6-9-26-19(32-20(29)21(22,23)24)15(10-25-26)18(28)14-7-8-16(27(30)31)17(13(14)5)12(4)11(2)3/h7-8,10H,6,9H2,1-5H3
InChIKeyLULRAYKVEBSGFN-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.02
Rot. Bonds7

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

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54053289) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54053289
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5/c1-6-9-26-19(32-20(29)21(22,23)24)15(10-25-26)18(28)14-7-8-16(27(30)31)17(13(14)5)12(4)11(2)3/h7-8,10H,6,9H2,1-5H3
InChIKeyLULRAYKVEBSGFN-UHFFFAOYSA-N
XLogP5.02
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 53637590
CID 53637590
CID 53663886
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CID 53858853
CID 53858853
CID 53949876
CID 53949876
CID 54215069
CID 54215069
CID 54272955
CID 54272955
CID 54370182
CID 54370182
CID 54401064
CID 54401064
CID 54419632
CID 54419632
CID 54420733
CID 54420733
CID 54423329
CID 54423329
CID 54462139
CID 54462139

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] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54053289) is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate is CCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(=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] 2,2,2-trifluoroacetate?
The InChIKey is LULRAYKVEBSGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-6-9-26-19(32-20(29)21(22,23)24)15(10-25-26)18(28)14-7-8-16(27(30)31)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] 2,2,2-trifluoroacetate?
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 453.42 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54053289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).