4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C23H27N6O2S+ — CID 24916935

IUPAC4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESC[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1
InChIInChI=1S/C23H26N6O2S/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/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26,31)/p+1
InChIKeyBMCKWRUTJXVUFF-UHFFFAOYSA-O
MW451.58 g/mol
LogP1.14
Rot. Bonds5

About 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 24916935) has the molecular formula C23H27N6O2S+ and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID24916935
Molecular FormulaC23H27N6O2S+
Molecular Weight451.58 g/mol
Exact Mass451.19
IUPAC Name4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESC[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1
InChIInChI=1S/C23H26N6O2S/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/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26,31)/p+1
InChIKeyBMCKWRUTJXVUFF-UHFFFAOYSA-O
XLogP1.14
TPSA85.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 24916935) is 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is BMCKWRUTJXVUFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N6O2S/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/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26,31)/p+1.
What are the key properties of 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 451.58 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 24916935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).