3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide

C19H21F3N6O5S — CID 24982931

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3ccc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C19H21F3N6O5S/c1-13(29)26-7-9-28(10-8-26)34(32,33)15-4-2-3-14(11-15)18(31)24-23-17(30)12-27-6-5-16(25-27)19(20,21)22/h2-6,11H,7-10,12H2,1H3,(H,23,30)(H,24,31)
InChIKeyDSUIPCINYXCGSS-UHFFFAOYSA-N
MW502.48 g/mol
LogP0.22
Rot. Bonds5

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide

3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide (PubChem CID 24982931) has the molecular formula C19H21F3N6O5S and a molecular weight of 502.48 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide
PubChem CID24982931
Molecular FormulaC19H21F3N6O5S
Molecular Weight502.48 g/mol
Exact Mass502.12
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3ccc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C19H21F3N6O5S/c1-13(29)26-7-9-28(10-8-26)34(32,33)15-4-2-3-14(11-15)18(31)24-23-17(30)12-27-6-5-16(25-27)19(20,21)22/h2-6,11H,7-10,12H2,1H3,(H,23,30)(H,24,31)
InChIKeyDSUIPCINYXCGSS-UHFFFAOYSA-N
XLogP0.22
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 50.22
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-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide (CID 24982931) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3ccc(C(F)(F)F)n3)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide?
The InChIKey is DSUIPCINYXCGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O5S/c1-13(29)26-7-9-28(10-8-26)34(32,33)15-4-2-3-14(11-15)18(31)24-23-17(30)12-27-6-5-16(25-27)19(20,21)22/h2-6,11H,7-10,12H2,1H3,(H,23,30)(H,24,31).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide has a molecular weight of 502.48 g/mol, XLogP of 0.22, 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-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide is sourced from PubChem (CID 24982931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).