3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C25H24N4O3S — CID 58366087

IUPAC3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cc1
InChIInChI=1S/C25H24N4O3S/c1-25(2,14-30)22-19-20(27-28-22)24(31)29(21(19)17-6-4-12-26-23(17)32-3)16-10-8-15(9-11-16)18-7-5-13-33-18/h4-13,21,30H,14H2,1-3H3,(H,27,28)
InChIKeyNIUCMAZZRREORL-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.56
Rot. Bonds6

About 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58366087) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58366087
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cc1
InChIInChI=1S/C25H24N4O3S/c1-25(2,14-30)22-19-20(27-28-22)24(31)29(21(19)17-6-4-12-26-23(17)32-3)16-10-8-15(9-11-16)18-7-5-13-33-18/h4-13,21,30H,14H2,1-3H3,(H,27,28)
InChIKeyNIUCMAZZRREORL-UHFFFAOYSA-N
XLogP4.56
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58366087) is 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ncccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cc1.
What is the InChIKey of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is NIUCMAZZRREORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-25(2,14-30)22-19-20(27-28-22)24(31)29(21(19)17-6-4-12-26-23(17)32-3)16-10-8-15(9-11-16)18-7-5-13-33-18/h4-13,21,30H,14H2,1-3H3,(H,27,28).
What are the key properties of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 460.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58366087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).