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

C27H26N4O2S — CID 58365482

IUPACN,N-dimethyl-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)N(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H26N4O2S/c1-16(2)23-22-24(29-28-23)27(33)31(19-11-9-17(10-12-19)18-13-14-34-15-18)25(22)20-7-5-6-8-21(20)26(32)30(3)4/h5-16,25H,1-4H3,(H,28,29)
InChIKeyISGGDMRGCDKPJX-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.71
Rot. Bonds5

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

N,N-dimethyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide (PubChem CID 58365482) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
PubChem CID58365482
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN,N-dimethyl-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)N(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H26N4O2S/c1-16(2)23-22-24(29-28-23)27(33)31(19-11-9-17(10-12-19)18-13-14-34-15-18)25(22)20-7-5-6-8-21(20)26(32)30(3)4/h5-16,25H,1-4H3,(H,28,29)
InChIKeyISGGDMRGCDKPJX-UHFFFAOYSA-N
XLogP5.71
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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,N-dimethyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide (CID 58365482) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-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)N(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of N,N-dimethyl-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 ISGGDMRGCDKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-16(2)23-22-24(29-28-23)27(33)31(19-11-9-17(10-12-19)18-13-14-34-15-18)25(22)20-7-5-6-8-21(20)26(32)30(3)4/h5-16,25H,1-4H3,(H,28,29).
What are the key properties of N,N-dimethyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide?
N,N-dimethyl-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 470.60 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 58365482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).