3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide

C25H21FN4O3S — CID 25435249

IUPAC3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H21FN4O3S/c26-18-10-12-19(13-11-18)34-15-14-22(31)27-28-24(32)23-20-8-4-5-9-21(20)25(33)30(29-23)16-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,31)(H,28,32)
InChIKeyWDBGNGRRTPVQBY-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.53
Rot. Bonds7

About 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide

3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide (PubChem CID 25435249) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide
PubChem CID25435249
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H21FN4O3S/c26-18-10-12-19(13-11-18)34-15-14-22(31)27-28-24(32)23-20-8-4-5-9-21(20)25(33)30(29-23)16-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,31)(H,28,32)
InChIKeyWDBGNGRRTPVQBY-UHFFFAOYSA-N
XLogP3.53
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-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

3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 27551825
3-benzyl-N'-(2-naphthalen-1-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 24636832
3-benzyl-N'-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 25494783
3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 42907780
N'-[3-(4-fluorophenyl)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 51195423
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
CID 7977674
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 34057526
3-benzyl-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-oxophthalazine-1-carboxamide
CID 31085409
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide (CID 25435249) is 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide is O=C(CCSc1ccc(F)cc1)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide?
The InChIKey is WDBGNGRRTPVQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c26-18-10-12-19(13-11-18)34-15-14-22(31)27-28-24(32)23-20-8-4-5-9-21(20)25(33)30(29-23)16-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,31)(H,28,32).
What are the key properties of 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide?
3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide has a molecular weight of 476.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 25435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).