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

C20H20F3N3O5 — CID 54420733

IUPAC[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2c(C)nn(C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C20H20F3N3O5/c1-9(2)10(3)15-11(4)13(7-8-14(15)26(29)30)17(27)16-12(5)24-25(6)18(16)31-19(28)20(21,22)23/h7-8H,1-6H3
InChIKeyWAPSYVDPEJLXLK-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.46
Rot. Bonds5

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

[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54420733) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54420733
Molecular FormulaC20H20F3N3O5
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC Name[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2c(C)nn(C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C20H20F3N3O5/c1-9(2)10(3)15-11(4)13(7-8-14(15)26(29)30)17(27)16-12(5)24-25(6)18(16)31-19(28)20(21,22)23/h7-8H,1-6H3
InChIKeyWAPSYVDPEJLXLK-UHFFFAOYSA-N
XLogP4.46
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54420733) is [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is CC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2c(C)nn(C)c2OC(=O)C(F)(F)F)c1C.
What is the InChIKey of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is WAPSYVDPEJLXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5/c1-9(2)10(3)15-11(4)13(7-8-14(15)26(29)30)17(27)16-12(5)24-25(6)18(16)31-19(28)20(21,22)23/h7-8H,1-6H3.
What are the key properties of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 439.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54420733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).