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

C25H28N6O2 — CID 11305344

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccccc3)C4)cc2)CC1
InChIInChI=1S/C25H28N6O2/c1-29-11-13-30(14-12-29)20-9-7-19(8-10-20)25(33)26-24-21-16-31(17-22(21)27-28-24)23(32)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H2,26,27,28,33)
InChIKeyLZTPJGBYVKLMTF-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.50
Rot. Bonds5

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

4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 11305344) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID11305344
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccccc3)C4)cc2)CC1
InChIInChI=1S/C25H28N6O2/c1-29-11-13-30(14-12-29)20-9-7-19(8-10-20)25(33)26-24-21-16-31(17-22(21)27-28-24)23(32)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H2,26,27,28,33)
InChIKeyLZTPJGBYVKLMTF-UHFFFAOYSA-N
XLogP2.50
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 11305344) is 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccccc3)C4)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is LZTPJGBYVKLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-29-11-13-30(14-12-29)20-9-7-19(8-10-20)25(33)26-24-21-16-31(17-22(21)27-28-24)23(32)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H2,26,27,28,33).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-(2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 11305344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).