4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

C22H20FN3O3 — CID 58045223

IUPAC4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1F)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C22H20FN3O3/c1-22(2,3)19-16-17(24-25-19)20(27)26(13-10-8-12(9-11-13)21(28)29)18(16)14-6-4-5-7-15(14)23/h4-11,18H,1-3H3,(H,24,25)(H,28,29)
InChIKeyYKUUWEDXBUACFT-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.29
Rot. Bonds3

About 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid (PubChem CID 58045223) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
PubChem CID58045223
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1F)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C22H20FN3O3/c1-22(2,3)19-16-17(24-25-19)20(27)26(13-10-8-12(9-11-13)21(28)29)18(16)14-6-4-5-7-15(14)23/h4-11,18H,1-3H3,(H,24,25)(H,28,29)
InChIKeyYKUUWEDXBUACFT-UHFFFAOYSA-N
XLogP4.29
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid (CID 58045223) is 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid is CC(C)(C)c1[nH]nc2c1C(c1ccccc1F)N(c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
The InChIKey is YKUUWEDXBUACFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-22(2,3)19-16-17(24-25-19)20(27)26(13-10-8-12(9-11-13)21(28)29)18(16)14-6-4-5-7-15(14)23/h4-11,18H,1-3H3,(H,24,25)(H,28,29).
What are the key properties of 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid has a molecular weight of 393.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-4-(2-fluorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 58045223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).