3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H26N4O4 — CID 58365869

IUPAC3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccco3)cc1)C2=O
InChIInChI=1S/C26H26N4O4/c1-26(2,3)23-20-21(28-29-23)25(32)30(17-10-8-16(9-11-17)19-7-5-14-33-19)22(20)18-6-4-12-27-24(18)34-15-13-31/h4-12,14,22,31H,13,15H2,1-3H3,(H,28,29)
InChIKeyAWAIMBFESXPWIU-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.48
Rot. Bonds6

About 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365869) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365869
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccco3)cc1)C2=O
InChIInChI=1S/C26H26N4O4/c1-26(2,3)23-20-21(28-29-23)25(32)30(17-10-8-16(9-11-17)19-7-5-14-33-19)22(20)18-6-4-12-27-24(18)34-15-13-31/h4-12,14,22,31H,13,15H2,1-3H3,(H,28,29)
InChIKeyAWAIMBFESXPWIU-UHFFFAOYSA-N
XLogP4.48
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365869) is 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)(C)c1[nH]nc2c1C(c1cccnc1OCCO)N(c1ccc(-c3ccco3)cc1)C2=O.
What is the InChIKey of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is AWAIMBFESXPWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26(2,3)23-20-21(28-29-23)25(32)30(17-10-8-16(9-11-17)19-7-5-14-33-19)22(20)18-6-4-12-27-24(18)34-15-13-31/h4-12,14,22,31H,13,15H2,1-3H3,(H,28,29).
What are the key properties of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 458.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).