N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide

C26H24N4O2S — CID 58365242

IUPACN-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H24N4O2S/c1-15(2)23-22-24(29-28-23)26(32)30(19-10-8-17(9-11-19)18-12-13-33-14-18)25(22)20-6-4-5-7-21(20)27-16(3)31/h4-15,25H,1-3H3,(H,27,31)(H,28,29)
InChIKeyHVXHQUYUNMTUGG-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.97
Rot. Bonds5

About N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide

N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide (PubChem CID 58365242) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide
PubChem CID58365242
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC NameN-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H24N4O2S/c1-15(2)23-22-24(29-28-23)26(32)30(19-10-8-17(9-11-19)18-12-13-33-14-18)25(22)20-6-4-5-7-21(20)27-16(3)31/h4-15,25H,1-3H3,(H,27,31)(H,28,29)
InChIKeyHVXHQUYUNMTUGG-UHFFFAOYSA-N
XLogP5.97
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide (CID 58365242) is N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide is CC(=O)Nc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide?
The InChIKey is HVXHQUYUNMTUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-15(2)23-22-24(29-28-23)26(32)30(19-10-8-17(9-11-19)18-12-13-33-14-18)25(22)20-6-4-5-7-21(20)27-16(3)31/h4-15,25H,1-3H3,(H,27,31)(H,28,29).
What are the key properties of N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide?
N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 58365242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).