(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

C16H12F3N3O4 — CID 170758594

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)12-3-1-10(2-4-12)8-21-9-11(7-20-21)15(25)26-22-13(23)5-6-14(22)24/h1-4,7,9H,5-6,8H2
InChIKeyMBUIUDQDFAIJCG-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.17
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 170758594) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID170758594
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)12-3-1-10(2-4-12)8-21-9-11(7-20-21)15(25)26-22-13(23)5-6-14(22)24/h1-4,7,9H,5-6,8H2
InChIKeyMBUIUDQDFAIJCG-UHFFFAOYSA-N
XLogP2.17
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (CID 170758594) is (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is O=C(ON1C(=O)CCC1=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is MBUIUDQDFAIJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c17-16(18,19)12-3-1-10(2-4-12)8-21-9-11(7-20-21)15(25)26-22-13(23)5-6-14(22)24/h1-4,7,9H,5-6,8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 367.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 170758594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).