3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H23N7O2S — CID 58365326

IUPAC3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1OCc1nn[nH]n1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C26H23N7O2S/c1-15(2)23-22-24(30-29-23)26(34)33(18-9-7-16(8-10-18)17-11-12-36-14-17)25(22)19-5-3-4-6-20(19)35-13-21-27-31-32-28-21/h3-12,14-15,25H,13H2,1-2H3,(H,29,30)(H,27,28,31,32)
InChIKeyMGOSAUNYFOBIMR-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.10
Rot. Bonds7

About 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365326) has the molecular formula C26H23N7O2S and a molecular weight of 497.58 g/mol. Its IUPAC name is 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365326
Molecular FormulaC26H23N7O2S
Molecular Weight497.58 g/mol
Exact Mass497.16
IUPAC Name3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1OCc1nn[nH]n1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C26H23N7O2S/c1-15(2)23-22-24(30-29-23)26(34)33(18-9-7-16(8-10-18)17-11-12-36-14-17)25(22)19-5-3-4-6-20(19)35-13-21-27-31-32-28-21/h3-12,14-15,25H,13H2,1-2H3,(H,29,30)(H,27,28,31,32)
InChIKeyMGOSAUNYFOBIMR-UHFFFAOYSA-N
XLogP5.10
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365326) is 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)c1[nH]nc2c1C(c1ccccc1OCc1nn[nH]n1)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is MGOSAUNYFOBIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2S/c1-15(2)23-22-24(30-29-23)26(34)33(18-9-7-16(8-10-18)17-11-12-36-14-17)25(22)19-5-3-4-6-20(19)35-13-21-27-31-32-28-21/h3-12,14-15,25H,13H2,1-2H3,(H,29,30)(H,27,28,31,32).
What are the key properties of 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 497.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-[2-(2H-tetrazol-5-ylmethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).