4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide

C23H24N6O2S — CID 11963557

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)Cc5cccs5)cc34)cc2)CC1
InChIInChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChIKeyTYYNSDQVFIOSFH-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.31
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 11963557) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide
PubChem CID11963557
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)Cc5cccs5)cc34)cc2)CC1
InChIInChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChIKeyTYYNSDQVFIOSFH-UHFFFAOYSA-N
XLogP3.31
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide (CID 11963557) is 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)Cc5cccs5)cc34)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is TYYNSDQVFIOSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 448.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 11963557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).