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

C27H26N4O3S — CID 58365822

IUPACN-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1C(=O)NCCO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H26N4O3S/c1-16(2)23-22-24(30-29-23)27(34)31(19-9-7-17(8-10-19)18-11-14-35-15-18)25(22)20-5-3-4-6-21(20)26(33)28-12-13-32/h3-11,14-16,25,32H,12-13H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyRCFYYASKAVHZDW-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.73
Rot. Bonds7

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

N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide (PubChem CID 58365822) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
PubChem CID58365822
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1C(=O)NCCO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H26N4O3S/c1-16(2)23-22-24(30-29-23)27(34)31(19-9-7-17(8-10-19)18-11-14-35-15-18)25(22)20-5-3-4-6-21(20)26(33)28-12-13-32/h3-11,14-16,25,32H,12-13H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyRCFYYASKAVHZDW-UHFFFAOYSA-N
XLogP4.73
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide (CID 58365822) is N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide is CC(C)c1[nH]nc2c1C(c1ccccc1C(=O)NCCO)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide?
The InChIKey is RCFYYASKAVHZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-16(2)23-22-24(30-29-23)27(34)31(19-9-7-17(8-10-19)18-11-14-35-15-18)25(22)20-5-3-4-6-21(20)26(33)28-12-13-32/h3-11,14-16,25,32H,12-13H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide?
N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide has a molecular weight of 486.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide is sourced from PubChem (CID 58365822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).