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

C19H18F3N3O5 — CID 54462139

IUPAC[1-methyl-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)c2cnn(C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C19H18F3N3O5/c1-9(2)10(3)15-11(4)12(6-7-14(15)25(28)29)16(26)13-8-23-24(5)17(13)30-18(27)19(20,21)22/h6-8H,1-5H3
InChIKeyXCIPBMQKMUOCLH-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.15
Rot. Bonds5

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

[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54462139) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54462139
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name[1-methyl-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)c2cnn(C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C19H18F3N3O5/c1-9(2)10(3)15-11(4)12(6-7-14(15)25(28)29)16(26)13-8-23-24(5)17(13)30-18(27)19(20,21)22/h6-8H,1-5H3
InChIKeyXCIPBMQKMUOCLH-UHFFFAOYSA-N
XLogP4.15
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.15
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'}

Analyze [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate 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 [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54462139) is [1-methyl-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-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-methyl-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)c2cnn(C)c2OC(=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] 2,2,2-trifluoroacetate?
The InChIKey is XCIPBMQKMUOCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5/c1-9(2)10(3)15-11(4)12(6-7-14(15)25(28)29)16(26)13-8-23-24(5)17(13)30-18(27)19(20,21)22/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] 2,2,2-trifluoroacetate?
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 425.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54462139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).