2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid

C27H25N3O4S — CID 58365960

IUPAC2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3cccs3)cc1)C2=O
InChIInChI=1S/C27H25N3O4S/c1-27(2,3)25-22-23(28-29-25)26(33)30(17-12-10-16(11-13-17)20-9-6-14-35-20)24(22)18-7-4-5-8-19(18)34-15-21(31)32/h4-14,24H,15H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyYCUUITOZSGLOPG-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.65
Rot. Bonds6

About 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid

2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid (PubChem CID 58365960) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid
PubChem CID58365960
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3cccs3)cc1)C2=O
InChIInChI=1S/C27H25N3O4S/c1-27(2,3)25-22-23(28-29-25)26(33)30(17-12-10-16(11-13-17)20-9-6-14-35-20)24(22)18-7-4-5-8-19(18)34-15-21(31)32/h4-14,24H,15H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyYCUUITOZSGLOPG-UHFFFAOYSA-N
XLogP5.65
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid (CID 58365960) is 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid is CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3cccs3)cc1)C2=O.
What is the InChIKey of 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
The InChIKey is YCUUITOZSGLOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-27(2,3)25-22-23(28-29-25)26(33)30(17-12-10-16(11-13-17)20-9-6-14-35-20)24(22)18-7-4-5-8-19(18)34-15-21(31)32/h4-14,24H,15H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid has a molecular weight of 487.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 58365960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).