3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C25H24N4O2S — CID 58365805

IUPAC3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cn1
InChIInChI=1S/C25H24N4O2S/c1-25(2,3)23-20-21(27-28-23)24(30)29(22(20)16-8-5-6-9-17(16)31-4)19-12-11-15(14-26-19)18-10-7-13-32-18/h5-14,22H,1-4H3,(H,27,28)
InChIKeyCYBSKVGCUZMFRA-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.59
Rot. Bonds4

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

3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365805) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365805
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cn1
InChIInChI=1S/C25H24N4O2S/c1-25(2,3)23-20-21(27-28-23)24(30)29(22(20)16-8-5-6-9-17(16)31-4)19-12-11-15(14-26-19)18-10-7-13-32-18/h5-14,22H,1-4H3,(H,27,28)
InChIKeyCYBSKVGCUZMFRA-UHFFFAOYSA-N
XLogP5.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365805) is 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cn1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is CYBSKVGCUZMFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-25(2,3)23-20-21(27-28-23)24(30)29(22(20)16-8-5-6-9-17(16)31-4)19-12-11-15(14-26-19)18-10-7-13-32-18/h5-14,22H,1-4H3,(H,27,28).
What are the key properties of 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 444.56 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyphenyl)-5-(5-thiophen-2-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).