2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid

C26H24N4O5 — CID 58365453

IUPAC2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIInChI=1S/C26H24N4O5/c1-26(2,3)24-21-22(27-28-24)25(33)30(16-10-8-15(9-11-16)18-12-13-35-29-18)23(21)17-6-4-5-7-19(17)34-14-20(31)32/h4-13,23H,14H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyRPPBNXPYURTLBF-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.58
Rot. Bonds6

About 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid

2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid (PubChem CID 58365453) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid
PubChem CID58365453
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIInChI=1S/C26H24N4O5/c1-26(2,3)24-21-22(27-28-24)25(33)30(16-10-8-15(9-11-16)18-12-13-35-29-18)23(21)17-6-4-5-7-19(17)34-14-20(31)32/h4-13,23H,14H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyRPPBNXPYURTLBF-UHFFFAOYSA-N
XLogP4.58
TPSA121.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid (CID 58365453) is 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid is CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3ccon3)cc1)C2=O.
What is the InChIKey of 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
The InChIKey is RPPBNXPYURTLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-26(2,3)24-21-22(27-28-24)25(33)30(16-10-8-15(9-11-16)18-12-13-35-29-18)23(21)17-6-4-5-7-19(17)34-14-20(31)32/h4-13,23H,14H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid?
2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid has a molecular weight of 472.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 58365453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).