3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol

C26H25N3O3 — CID 90796356

IUPAC3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C26H25N3O3/c1-26(2,3)24-21-22(27-28-24)25(30)29(23(21)19-7-5-6-8-20(19)31-4)18-11-9-16(10-12-18)17-13-14-32-15-17/h5-15,27,30H,1-4H3
InChIKeyJHNRDCKGIURALL-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.29
Rot. Bonds4

About 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol

3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol (PubChem CID 90796356) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
PubChem CID90796356
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C26H25N3O3/c1-26(2,3)24-21-22(27-28-24)25(30)29(23(21)19-7-5-6-8-20(19)31-4)18-11-9-16(10-12-18)17-13-14-32-15-17/h5-15,27,30H,1-4H3
InChIKeyJHNRDCKGIURALL-UHFFFAOYSA-N
XLogP6.29
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The IUPAC name of 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol (CID 90796356) is 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol.
What is the SMILES notation for 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The canonical SMILES for 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol is COc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2ccoc2)cc1.
What is the InChIKey of 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The InChIKey is JHNRDCKGIURALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-26(2,3)24-21-22(27-28-24)25(30)29(23(21)19-7-5-6-8-20(19)31-4)18-11-9-16(10-12-18)17-13-14-32-15-17/h5-15,27,30H,1-4H3.
What are the key properties of 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol has a molecular weight of 427.50 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(furan-3-yl)phenyl]-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol is sourced from PubChem (CID 90796356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).