3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide

C20H26N6O5S — CID 25163291

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3nc(C)cc3C)c2)CC1
InChIInChI=1S/C20H26N6O5S/c1-14-11-15(2)26(23-14)13-19(28)21-22-20(29)17-5-4-6-18(12-17)32(30,31)25-9-7-24(8-10-25)16(3)27/h4-6,11-12H,7-10,13H2,1-3H3,(H,21,28)(H,22,29)
InChIKeyQLJNPDYARVTOHI-UHFFFAOYSA-N
MW462.53 g/mol
LogP-0.19
Rot. Bonds5

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide

3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide (PubChem CID 25163291) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
PubChem CID25163291
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3nc(C)cc3C)c2)CC1
InChIInChI=1S/C20H26N6O5S/c1-14-11-15(2)26(23-14)13-19(28)21-22-20(29)17-5-4-6-18(12-17)32(30,31)25-9-7-24(8-10-25)16(3)27/h4-6,11-12H,7-10,13H2,1-3H3,(H,21,28)(H,22,29)
InChIKeyQLJNPDYARVTOHI-UHFFFAOYSA-N
XLogP-0.19
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide (CID 25163291) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3nc(C)cc3C)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide?
The InChIKey is QLJNPDYARVTOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5S/c1-14-11-15(2)26(23-14)13-19(28)21-22-20(29)17-5-4-6-18(12-17)32(30,31)25-9-7-24(8-10-25)16(3)27/h4-6,11-12H,7-10,13H2,1-3H3,(H,21,28)(H,22,29).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide has a molecular weight of 462.53 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide is sourced from PubChem (CID 25163291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).