2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide

C20H16FN5O4 — CID 55560989

IUPAC2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN1C(=O)c2ccc(NC(=O)C3=NN(c4ccc(F)cc4)C(C(N)=O)C3)cc2C1=O
InChIInChI=1S/C20H16FN5O4/c1-25-19(29)13-7-4-11(8-14(13)20(25)30)23-18(28)15-9-16(17(22)27)26(24-15)12-5-2-10(21)3-6-12/h2-8,16H,9H2,1H3,(H2,22,27)(H,23,28)
InChIKeyJASIRUPQAUSUCK-UHFFFAOYSA-N
MW409.38 g/mol
LogP1.11
Rot. Bonds4

About 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide

2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 55560989) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID55560989
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Name2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN1C(=O)c2ccc(NC(=O)C3=NN(c4ccc(F)cc4)C(C(N)=O)C3)cc2C1=O
InChIInChI=1S/C20H16FN5O4/c1-25-19(29)13-7-4-11(8-14(13)20(25)30)23-18(28)15-9-16(17(22)27)26(24-15)12-5-2-10(21)3-6-12/h2-8,16H,9H2,1H3,(H2,22,27)(H,23,28)
InChIKeyJASIRUPQAUSUCK-UHFFFAOYSA-N
XLogP1.11
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
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-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 55560989) is 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide is CN1C(=O)c2ccc(NC(=O)C3=NN(c4ccc(F)cc4)C(C(N)=O)C3)cc2C1=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is JASIRUPQAUSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-25-19(29)13-7-4-11(8-14(13)20(25)30)23-18(28)15-9-16(17(22)27)26(24-15)12-5-2-10(21)3-6-12/h2-8,16H,9H2,1H3,(H2,22,27)(H,23,28).
What are the key properties of 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide?
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 409.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 55560989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).