[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C12H8F6N4O3 — CID 58610072

IUPAC[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC(=O)c2cn(C)nc2C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C12H8F6N4O3/c1-21-3-5(7(19-21)11(13,14)15)9(23)25-10(24)6-4-22(2)20-8(6)12(16,17)18/h3-4H,1-2H3
InChIKeyYLJMTLRJVDETGX-UHFFFAOYSA-N
MW370.21 g/mol
LogP2.19
Rot. Bonds2

About [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 58610072) has the molecular formula C12H8F6N4O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID58610072
Molecular FormulaC12H8F6N4O3
Molecular Weight370.21 g/mol
Exact Mass370.05
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC(=O)c2cn(C)nc2C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C12H8F6N4O3/c1-21-3-5(7(19-21)11(13,14)15)9(23)25-10(24)6-4-22(2)20-8(6)12(16,17)18/h3-4H,1-2H3
InChIKeyYLJMTLRJVDETGX-UHFFFAOYSA-N
XLogP2.19
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 58610072) is [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1cc(C(=O)OC(=O)c2cn(C)nc2C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YLJMTLRJVDETGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4O3/c1-21-3-5(7(19-21)11(13,14)15)9(23)25-10(24)6-4-22(2)20-8(6)12(16,17)18/h3-4H,1-2H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 370.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 58610072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).