N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide

C20H18N4O5S — CID 55370068

IUPACN'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C20H18N4O5S/c25-15-11-24(13-4-2-1-3-5-13)23-19(15)20(27)22-21-18(26)12-30-14-6-7-16-17(10-14)29-9-8-28-16/h1-7,10-11,25H,8-9,12H2,(H,21,26)(H,22,27)
InChIKeyMHBAJIQYMQNTGI-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.90
Rot. Bonds5

About N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide (PubChem CID 55370068) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
PubChem CID55370068
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C20H18N4O5S/c25-15-11-24(13-4-2-1-3-5-13)23-19(15)20(27)22-21-18(26)12-30-14-6-7-16-17(10-14)29-9-8-28-16/h1-7,10-11,25H,8-9,12H2,(H,21,26)(H,22,27)
InChIKeyMHBAJIQYMQNTGI-UHFFFAOYSA-N
XLogP1.90
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
N'-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17419223
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 4805905
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 7907286
4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657426
N'-(2,5-dimethylfuran-3-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17415770
4-hydroxy-N'-pentanoyl-1-phenylpyrazole-3-carbohydrazide
CID 17478623
4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657520
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-2-(2-fluorophenoxy)acetohydrazide
CID 7809043
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 17454038
4-hydroxy-N'-(4-phenoxybutanoyl)-1-phenylpyrazole-3-carbohydrazide
CID 46657547
N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55333330

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
The IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide (CID 55370068) is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
The canonical SMILES for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide is O=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1nn(-c2ccccc2)cc1O.
What is the InChIKey of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
The InChIKey is MHBAJIQYMQNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-15-11-24(13-4-2-1-3-5-13)23-19(15)20(27)22-21-18(26)12-30-14-6-7-16-17(10-14)29-9-8-28-16/h1-7,10-11,25H,8-9,12H2,(H,21,26)(H,22,27).
What are the key properties of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide has a molecular weight of 426.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide is sourced from PubChem (CID 55370068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).