N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C20H18N4O4S — CID 7907286

IUPACN'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N4O4S/c25-19(12-29-14-6-7-17-18(10-14)28-9-8-27-17)23-24-20(26)16-11-15(21-22-16)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,22)(H,23,25)(H,24,26)
InChIKeyHYNFSYKSMMEQBZ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.40
Rot. Bonds5

About N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 7907286) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID7907286
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N4O4S/c25-19(12-29-14-6-7-17-18(10-14)28-9-8-27-17)23-24-20(26)16-11-15(21-22-16)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,22)(H,23,25)(H,24,26)
InChIKeyHYNFSYKSMMEQBZ-UHFFFAOYSA-N
XLogP2.40
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
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]-2-(2-fluorophenoxy)acetohydrazide
CID 7809043
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 55370068
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 17454038
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 55750525
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27689068
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,1-diphenylethyl)acetamide
CID 56522785
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-2-phenylacetamide
CID 51308725

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 7907286) is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is O=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is HYNFSYKSMMEQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-19(12-29-14-6-7-17-18(10-14)28-9-8-27-17)23-24-20(26)16-11-15(21-22-16)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,22)(H,23,25)(H,24,26).
What are the key properties of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 410.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 7907286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).