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

C26H24N4O2S — CID 58365249

IUPACN-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
SMILESCNC(=O)c1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H24N4O2S/c1-15(2)22-21-23(29-28-22)26(32)30(18-10-8-16(9-11-18)17-12-13-33-14-17)24(21)19-6-4-5-7-20(19)25(31)27-3/h4-15,24H,1-3H3,(H,27,31)(H,28,29)
InChIKeyDSCOIBVZANWSKU-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.37
Rot. Bonds5

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

N-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide (PubChem CID 58365249) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-methyl-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-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
PubChem CID58365249
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC NameN-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
SMILESCNC(=O)c1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H24N4O2S/c1-15(2)22-21-23(29-28-22)26(32)30(18-10-8-16(9-11-18)17-12-13-33-14-17)24(21)19-6-4-5-7-20(19)25(31)27-3/h4-15,24H,1-3H3,(H,27,31)(H,28,29)
InChIKeyDSCOIBVZANWSKU-UHFFFAOYSA-N
XLogP5.37
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 ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-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-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide (CID 58365249) is N-methyl-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-methyl-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-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide is CNC(=O)c1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-methyl-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 DSCOIBVZANWSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-15(2)22-21-23(29-28-22)26(32)30(18-10-8-16(9-11-18)17-12-13-33-14-17)24(21)19-6-4-5-7-20(19)25(31)27-3/h4-15,24H,1-3H3,(H,27,31)(H,28,29).
What are the key properties of N-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide?
N-methyl-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 456.57 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 58365249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).