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

C27H24N4O2S — CID 58365792

IUPAC2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC#N)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H24N4O2S/c1-27(2,3)25-22-23(29-30-25)26(32)31(19-10-8-17(9-11-19)18-12-15-34-16-18)24(22)20-6-4-5-7-21(20)33-14-13-28/h4-12,15-16,24H,14H2,1-3H3,(H,29,30)
InChIKeyYBJLWRFYSBDGMC-UHFFFAOYSA-N
MW468.58 g/mol
LogP6.09
Rot. Bonds5

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

2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile (PubChem CID 58365792) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile
PubChem CID58365792
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC#N)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H24N4O2S/c1-27(2,3)25-22-23(29-30-25)26(32)31(19-10-8-17(9-11-19)18-12-15-34-16-18)24(22)20-6-4-5-7-21(20)33-14-13-28/h4-12,15-16,24H,14H2,1-3H3,(H,29,30)
InChIKeyYBJLWRFYSBDGMC-UHFFFAOYSA-N
XLogP6.09
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
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-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile (CID 58365792) is 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile is CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC#N)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile?
The InChIKey is YBJLWRFYSBDGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-27(2,3)25-22-23(29-30-25)26(32)31(19-10-8-17(9-11-19)18-12-15-34-16-18)24(22)20-6-4-5-7-21(20)33-14-13-28/h4-12,15-16,24H,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile?
2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile has a molecular weight of 468.58 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 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-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile is sourced from PubChem (CID 58365792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).